(2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide

C65H94N12O13S — CID 157137803

About (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide

(2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide (PubChem CID 157137803) has the molecular formula C65H94N12O13S and a molecular weight of 1283.60 g/mol. Its IUPAC name is (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide
• PubChem CID: 157137803
• Molecular Formula: C65H94N12O13S
• Molecular Weight: 1283.60 g/mol
• Exact Mass: 1282.68
• IUPAC Name: (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide
• SMILES: CCCC(=O)N[C@@H](CC[C@H](CCCCN)C(=O)NCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@H]1NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS3)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O)Cc1ccccc1
• InChI: InChI=1S/C65H94N12O13S/c1-6-15-54(82)71-43(26-39-16-10-9-11-17-39)22-21-41(18-12-13-24-66)59(85)68-25-14-19-44(78)27-40-20-23-48-46(28-40)47-32-49-60(86)69-34-56(84)75-57(37(4)7-2)62(88)70-33-55(83)72-50(36-91-64(47)74-48)52(80)29-42(30-53(67)81)65(90)77-35-45(79)31-51(77)61(87)76-58(38(5)8-3)63(89)73-49/h9-11,16-17,20,23,28,37-38,41-43,45,49-51,57-58,74,79H,6-8,12-15,18-19,21-22,24-27,29-36,66H2,1-5H3,(H2,67,81)(H,68,85)(H,69,86)(H,70,88)(H,71,82)(H,72,83)(H,73,89)(H,75,84)(H,76,87)/t37-,38?,41-,42-,43-,45+,49+,50-,51-,57-,58-/m0/s1
• InChIKey: QJMJLZPYGUXHDH-MSURAIRUSA-N
• XLogP: 1.57
• TPSA: 392.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.60
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide?

The IUPAC name of (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide (CID 157137803) is (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide.

What is the SMILES notation for (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide?

The canonical SMILES for (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide is CCCC(=O)N[C@@H](CC[C@H](CCCCN)C(=O)NCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@H]1NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS3)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O)Cc1ccccc1.

What is the InChIKey of (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide?

The InChIKey is QJMJLZPYGUXHDH-MSURAIRUSA-N. The full InChI is InChI=1S/C65H94N12O13S/c1-6-15-54(82)71-43(26-39-16-10-9-11-17-39)22-21-41(18-12-13-24-66)59(85)68-25-14-19-44(78)27-40-20-23-48-46(28-40)47-32-49-60(86)69-34-56(84)75-57(37(4)7-2)62(88)70-33-55(83)72-50(36-91-64(47)74-48)52(80)29-42(30-53(67)81)65(90)77-35-45(79)31-51(77)61(87)76-58(38(5)8-3)63(89)73-49/h9-11,16-17,20,23,28,37-38,41-43,45,49-51,57-58,74,79H,6-8,12-15,18-19,21-22,24-27,29-36,66H2,1-5H3,(H2,67,81)(H,68,85)(H,69,86)(H,70,88)(H,71,82)(H,72,83)(H,73,89)(H,75,84)(H,76,87)/t37-,38?,41-,42-,43-,45+,49+,50-,51-,57-,58-/m0/s1.

What are the key properties of (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide?

(2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide has a molecular weight of 1283.60 g/mol, XLogP of 1.57, 25 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide is sourced from PubChem (CID 157137803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).