(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide

C46H68N12O14S — CID 162877277

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide (PubChem CID 162877277) has the molecular formula C46H68N12O14S and a molecular weight of 1045.19 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
• PubChem CID: 162877277
• Molecular Formula: C46H68N12O14S
• Molecular Weight: 1045.19 g/mol
• Exact Mass: 1044.47
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
• SMILES: CC(C)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC=O)[C@H](C)O
• InChI: InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)/t25-,30-,31-,32-,33-,34-,38+,39-/m0/s1
• InChIKey: RHSNSGBFUQLGRZ-MZUWLBDTSA-N
• XLogP: -5.36
• TPSA: 434.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.19
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide (CID 162877277) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide is CC(C)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC=O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide?

The InChIKey is RHSNSGBFUQLGRZ-MZUWLBDTSA-N. The full InChI is InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)/t25-,30-,31-,32-,33-,34-,38+,39-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide has a molecular weight of 1045.19 g/mol, XLogP of -5.36, 32 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 162877277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).