(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

C32H45N5O9 — CID 73347215

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C32H45N5O9/c1-4-18(2)26(36-29(42)23(12-8-9-15-33)34-28(41)22-17-21(39)13-14-25(22)40)31(44)35-24(16-20-10-6-5-7-11-20)30(43)37-27(19(3)38)32(45)46/h5-7,10-11,13-14,17-19,23-24,26-27,38-40H,4,8-9,12,15-16,33H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,45,46)/t18-,19+,23-,24-,26-,27-/m0/s1
InChIKeyXWCSIGQZHJLAFA-ZFBDNBDMSA-N
MW643.74 g/mol
LogP0.53
Rot. Bonds18

About (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 73347215) has the molecular formula C32H45N5O9 and a molecular weight of 643.74 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID73347215
Molecular FormulaC32H45N5O9
Molecular Weight643.74 g/mol
Exact Mass643.32
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C32H45N5O9/c1-4-18(2)26(36-29(42)23(12-8-9-15-33)34-28(41)22-17-21(39)13-14-25(22)40)31(44)35-24(16-20-10-6-5-7-11-20)30(43)37-27(19(3)38)32(45)46/h5-7,10-11,13-14,17-19,23-24,26-27,38-40H,4,8-9,12,15-16,33H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,45,46)/t18-,19+,23-,24-,26-,27-/m0/s1
InChIKeyXWCSIGQZHJLAFA-ZFBDNBDMSA-N
XLogP0.53
TPSA240.41 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 50.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Enterobactin
CID 34231
Enkephalin, Ser(2), Leu(5), Thr(6)-
CID 107847
Arylomycin A2
CID 9988024
N,N'-((1S)-1-(Hydroxymethyl)-1,5-pentanediyl)bis(2,3-dihydroxybenzamide)
CID 16093504
Arylomycin C16
CID 54586211
Gentisuric acid
CID 161488
2,5-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 112794
2,3-Dihydroxybenzoylserine
CID 151483
Bacillibactin
CID 125349
2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid
CID 44269168
Benarthin
CID 197330
Enterochellin
CID 692

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (CID 73347215) is (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XWCSIGQZHJLAFA-ZFBDNBDMSA-N. The full InChI is InChI=1S/C32H45N5O9/c1-4-18(2)26(36-29(42)23(12-8-9-15-33)34-28(41)22-17-21(39)13-14-25(22)40)31(44)35-24(16-20-10-6-5-7-11-20)30(43)37-27(19(3)38)32(45)46/h5-7,10-11,13-14,17-19,23-24,26-27,38-40H,4,8-9,12,15-16,33H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,45,46)/t18-,19+,23-,24-,26-,27-/m0/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 643.74 g/mol, XLogP of 0.53, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 73347215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).