(4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C92H153N27O25S4 — CID 71600035

About (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 71600035) has the molecular formula C92H153N27O25S4 and a molecular weight of 2165.67 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 71600035
• Molecular Formula: C92H153N27O25S4
• Molecular Weight: 2165.67 g/mol
• Exact Mass: 2164.04
• IUPAC Name: (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CS(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCCN
• InChI: InChI=1S/C92H153N27O25S4/c1-16-46(11)71(118-80(132)54(19-4)107-83(135)59(33-43(5)6)110-79(131)53(18-3)106-74(126)50(15)103-88(140)69(44(7)8)117-84(136)60(34-51-35-99-55-24-21-20-23-52(51)55)105-67(122)37-100-77(129)61(38-120)111-86(138)64(41-147)112-73(125)48(13)94)90(142)109-57(26-27-68(123)124)81(133)113-62(39-145)78(130)101-36-66(121)104-58-28-32-148(144)42-65(87(139)108-56(76(128)97-31-29-93)25-22-30-98-92(95)96)115-75(127)49(14)102-85(137)63(40-146)114-91(143)72(47(12)17-2)119-89(141)70(45(9)10)116-82(58)134/h20-21,23-24,35,43-50,53-54,56-65,69-72,99,120,145-147H,16-19,22,25-34,36-42,93-94H2,1-15H3,(H,97,128)(H,100,129)(H,101,130)(H,102,137)(H,103,140)(H,104,121)(H,105,122)(H,106,126)(H,107,135)(H,108,139)(H,109,142)(H,110,131)(H,111,138)(H,112,125)(H,113,133)(H,114,143)(H,115,127)(H,116,134)(H,117,136)(H,118,132)(H,119,141)(H,123,124)(H4,95,96,98)/t46-,47-,48-,49-,50-,53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,148?/m0/s1
• InChIKey: YVFMEZDIMMHSBT-KHYJYUSRSA-N
• XLogP: -8.54
• TPSA: 815.43 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.67
LogP ≤ 5	-8.54
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 71600035) is (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CS(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCCN.

What is the InChIKey of (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YVFMEZDIMMHSBT-KHYJYUSRSA-N. The full InChI is InChI=1S/C92H153N27O25S4/c1-16-46(11)71(118-80(132)54(19-4)107-83(135)59(33-43(5)6)110-79(131)53(18-3)106-74(126)50(15)103-88(140)69(44(7)8)117-84(136)60(34-51-35-99-55-24-21-20-23-52(51)55)105-67(122)37-100-77(129)61(38-120)111-86(138)64(41-147)112-73(125)48(13)94)90(142)109-57(26-27-68(123)124)81(133)113-62(39-145)78(130)101-36-66(121)104-58-28-32-148(144)42-65(87(139)108-56(76(128)97-31-29-93)25-22-30-98-92(95)96)115-75(127)49(14)102-85(137)63(40-146)114-91(143)72(47(12)17-2)119-89(141)70(45(9)10)116-82(58)134/h20-21,23-24,35,43-50,53-54,56-65,69-72,99,120,145-147H,16-19,22,25-34,36-42,93-94H2,1-15H3,(H,97,128)(H,100,129)(H,101,130)(H,102,137)(H,103,140)(H,104,121)(H,105,122)(H,106,126)(H,107,135)(H,108,139)(H,109,142)(H,110,131)(H,111,138)(H,112,125)(H,113,133)(H,114,143)(H,115,127)(H,116,134)(H,117,136)(H,118,132)(H,119,141)(H,123,124)(H4,95,96,98)/t46-,47-,48-,49-,50-,53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,148?/m0/s1.

What are the key properties of (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2165.67 g/mol, XLogP of -8.54, 56 rotatable bonds, 32 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71600035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).