(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid

C28H34N6O5 — CID 171529119

IUPAC(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid
SMILESCNc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12
InChIInChI=1S/C28H34N6O5/c1-31-23-13-12-19(20-5-2-3-6-21(20)23)17-8-10-18(11-9-17)24(15-26(36)37)34-25(35)16-33-27(38)22(29)7-4-14-32-28(30)39/h2-3,5-6,8-13,22,24,31H,4,7,14-16,29H2,1H3,(H,33,38)(H,34,35)(H,36,37)(H3,30,32,39)/t22?,24-/m0/s1
InChIKeySHWRJJYNEPOFEV-GITCGBDTSA-N
MW534.62 g/mol
LogP2.07
Rot. Bonds13

About (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid

(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 171529119) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid
PubChem CID171529119
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid
SMILESCNc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12
InChIInChI=1S/C28H34N6O5/c1-31-23-13-12-19(20-5-2-3-6-21(20)23)17-8-10-18(11-9-17)24(15-26(36)37)34-25(35)16-33-27(38)22(29)7-4-14-32-28(30)39/h2-3,5-6,8-13,22,24,31H,4,7,14-16,29H2,1H3,(H,33,38)(H,34,35)(H,36,37)(H3,30,32,39)/t22?,24-/m0/s1
InChIKeySHWRJJYNEPOFEV-GITCGBDTSA-N
XLogP2.07
TPSA188.67 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 162756937
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
CID 89042288
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid (CID 171529119) is (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid is CNc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12.
What is the InChIKey of (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid?
The InChIKey is SHWRJJYNEPOFEV-GITCGBDTSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-31-23-13-12-19(20-5-2-3-6-21(20)23)17-8-10-18(11-9-17)24(15-26(36)37)34-25(35)16-33-27(38)22(29)7-4-14-32-28(30)39/h2-3,5-6,8-13,22,24,31H,4,7,14-16,29H2,1H3,(H,33,38)(H,34,35)(H,36,37)(H3,30,32,39)/t22?,24-/m0/s1.
What are the key properties of (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid?
(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 534.62 g/mol, XLogP of 2.07, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 171529119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).