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

C28H33N5O5 — CID 162756937

IUPAC3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12
InChIInChI=1S/C28H33N5O5/c1-17-8-13-21(22-6-3-2-5-20(17)22)18-9-11-19(12-10-18)24(15-26(35)36)33-25(34)16-32-27(37)23(29)7-4-14-31-28(30)38/h2-3,5-6,8-13,23-24H,4,7,14-16,29H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H3,30,31,38)
InChIKeyIPWJKRSQKLEBKI-UHFFFAOYSA-N
MW519.60 g/mol
LogP2.34
Rot. Bonds12

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

3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (PubChem CID 162756937) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
PubChem CID162756937
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12
InChIInChI=1S/C28H33N5O5/c1-17-8-13-21(22-6-3-2-5-20(17)22)18-9-11-19(12-10-18)24(15-26(35)36)33-25(34)16-32-27(37)23(29)7-4-14-31-28(30)38/h2-3,5-6,8-13,23-24H,4,7,14-16,29H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H3,30,31,38)
InChIKeyIPWJKRSQKLEBKI-UHFFFAOYSA-N
XLogP2.34
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-[4-(methylamino)naphthalen-1-yl]phenyl]propanoic acid
CID 171529119
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
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
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
CID 89042288
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (CID 162756937) is 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is Cc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(N)=O)cc2)c2ccccc12.
What is the InChIKey of 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?
The InChIKey is IPWJKRSQKLEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-17-8-13-21(22-6-3-2-5-20(17)22)18-9-11-19(12-10-18)24(15-26(35)36)33-25(34)16-32-27(37)23(29)7-4-14-31-28(30)38/h2-3,5-6,8-13,23-24H,4,7,14-16,29H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H3,30,31,38).
What are the key properties of 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?
3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 2.34, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]amino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 162756937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).