(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C50H74N14O19 — CID 11999649

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 11999649) has the molecular formula C50H74N14O19 and a molecular weight of 1175.22 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11999649
• Molecular Formula: C50H74N14O19
• Molecular Weight: 1175.22 g/mol
• Exact Mass: 1174.53
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C50H74N14O19/c1-23(49(82)83)56-47(80)38(24(2)67)64-46(79)35(22-66)62-45(78)34(21-65)61-43(76)31(18-26-8-5-4-6-9-26)58-41(74)30(10-7-17-55-50(53)54)57-44(77)33(20-37(71)72)59-42(75)32(19-27-11-13-28(69)14-12-27)60-48(81)39(25(3)68)63-40(73)29(51)15-16-36(52)70/h4-6,8-9,11-14,23-25,29-35,38-39,65-69H,7,10,15-22,51H2,1-3H3,(H2,52,70)(H,56,80)(H,57,77)(H,58,74)(H,59,75)(H,60,81)(H,61,76)(H,62,78)(H,63,73)(H,64,79)(H,71,72)(H,82,83)(H4,53,54,55)/t23-,24+,25+,29-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1
• InChIKey: KDTBSOUZPUBOJF-MIUXWDSZSA-N
• XLogP: -8.49
• TPSA: 571.16 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.22
LogP ≤ 5	-8.49
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 11999649) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is KDTBSOUZPUBOJF-MIUXWDSZSA-N. The full InChI is InChI=1S/C50H74N14O19/c1-23(49(82)83)56-47(80)38(24(2)67)64-46(79)35(22-66)62-45(78)34(21-65)61-43(76)31(18-26-8-5-4-6-9-26)58-41(74)30(10-7-17-55-50(53)54)57-44(77)33(20-37(71)72)59-42(75)32(19-27-11-13-28(69)14-12-27)60-48(81)39(25(3)68)63-40(73)29(51)15-16-36(52)70/h4-6,8-9,11-14,23-25,29-35,38-39,65-69H,7,10,15-22,51H2,1-3H3,(H2,52,70)(H,56,80)(H,57,77)(H,58,74)(H,59,75)(H,60,81)(H,61,76)(H,62,78)(H,63,73)(H,64,79)(H,71,72)(H,82,83)(H4,53,54,55)/t23-,24+,25+,29-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1175.22 g/mol, XLogP of -8.49, 36 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11999649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).