(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide

C31H34N4O3 — CID 89061601

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C31H34N4O3/c1-20(36)34-28(31(38)35-27(30(33)37)12-6-7-17-32)18-21-13-15-22(16-14-21)29-25-10-4-2-8-23(25)19-24-9-3-5-11-26(24)29/h2-5,8-11,13-16,19,27-28H,6-7,12,17-18,32H2,1H3,(H2,33,37)(H,34,36)(H,35,38)/t27-,28-/m0/s1
InChIKeyBFNYLPJCSUJBGG-NSOVKSMOSA-N
MW510.64 g/mol
LogP3.81
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide (PubChem CID 89061601) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
PubChem CID89061601
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C31H34N4O3/c1-20(36)34-28(31(38)35-27(30(33)37)12-6-7-17-32)18-21-13-15-22(16-14-21)29-25-10-4-2-8-23(25)19-24-9-3-5-11-26(24)29/h2-5,8-11,13-16,19,27-28H,6-7,12,17-18,32H2,1H3,(H2,33,37)(H,34,36)(H,35,38)/t27-,28-/m0/s1
InChIKeyBFNYLPJCSUJBGG-NSOVKSMOSA-N
XLogP3.81
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
CID 11983535
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
CID 164623596
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
CID 166628472
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
CID 167151318
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
CID 59450464
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanamide
CID 171351305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide (CID 89061601) is (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide?
The InChIKey is BFNYLPJCSUJBGG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-20(36)34-28(31(38)35-27(30(33)37)12-6-7-17-32)18-21-13-15-22(16-14-21)29-25-10-4-2-8-23(25)19-24-9-3-5-11-26(24)29/h2-5,8-11,13-16,19,27-28H,6-7,12,17-18,32H2,1H3,(H2,33,37)(H,34,36)(H,35,38)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide?
(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide has a molecular weight of 510.64 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 89061601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).