(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C43H57N9O14 — CID 175980469

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIInChI=1S/C43H57N9O14/c1-24(53)36(49-40(60)34(51-52(65)66)22-28-13-17-30(56)18-14-28)41(61)45-23-35(57)46-32(21-27-11-15-29(55)16-12-27)39(59)50-37(25(2)54)42(62)48-33(20-26-8-4-3-5-9-26)38(58)47-31(43(63)64)10-6-7-19-44/h3-5,8-9,11-18,24-25,31-34,36-37,51,53-56H,6-7,10,19-23,44H2,1-2H3,(H,45,61)(H,46,57)(H,47,58)(H,48,62)(H,49,60)(H,50,59)(H,63,64)/t24-,25-,31+,32+,33+,34+,36+,37+/m1/s1
InChIKeyURMQWAVRBTUAGP-WJFYADDBSA-N
MW923.98 g/mol
LogP-2.21
Rot. Bonds27

About (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980469) has the molecular formula C43H57N9O14 and a molecular weight of 923.98 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID175980469
Molecular FormulaC43H57N9O14
Molecular Weight923.98 g/mol
Exact Mass923.40
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIInChI=1S/C43H57N9O14/c1-24(53)36(49-40(60)34(51-52(65)66)22-28-13-17-30(56)18-14-28)41(61)45-23-35(57)46-32(21-27-11-15-29(55)16-12-27)39(59)50-37(25(2)54)42(62)48-33(20-26-8-4-3-5-9-26)38(58)47-31(43(63)64)10-6-7-19-44/h3-5,8-9,11-18,24-25,31-34,36-37,51,53-56H,6-7,10,19-23,44H2,1-2H3,(H,45,61)(H,46,57)(H,47,58)(H,48,62)(H,49,60)(H,50,59)(H,63,64)/t24-,25-,31+,32+,33+,34+,36+,37+/m1/s1
InChIKeyURMQWAVRBTUAGP-WJFYADDBSA-N
XLogP-2.21
TPSA374.01 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.98
LogP ≤ 5-2.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980456
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980480
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980461
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980490
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980483
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980450
(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 10175884
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19954706
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18748163
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915
6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18795414
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18298167

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980469) is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is URMQWAVRBTUAGP-WJFYADDBSA-N. The full InChI is InChI=1S/C43H57N9O14/c1-24(53)36(49-40(60)34(51-52(65)66)22-28-13-17-30(56)18-14-28)41(61)45-23-35(57)46-32(21-27-11-15-29(55)16-12-27)39(59)50-37(25(2)54)42(62)48-33(20-26-8-4-3-5-9-26)38(58)47-31(43(63)64)10-6-7-19-44/h3-5,8-9,11-18,24-25,31-34,36-37,51,53-56H,6-7,10,19-23,44H2,1-2H3,(H,45,61)(H,46,57)(H,47,58)(H,48,62)(H,49,60)(H,50,59)(H,63,64)/t24-,25-,31+,32+,33+,34+,36+,37+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 923.98 g/mol, XLogP of -2.21, 27 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).