2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid

C32H35N5O12 — CID 46889221

IUPAC2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1
InChIInChI=1S/C32H35N5O12/c1-47-22-14-20(15-23(16-22)48-2)31(43)35-24(7-4-10-34-30(42)19-5-3-6-21(13-19)49-17-28(39)40)32(44)36-25(29(33)41)11-18-8-9-26(37(45)46)27(38)12-18/h3,5-6,8-9,12-16,24-25,38H,4,7,10-11,17H2,1-2H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,39,40)/t24-,25-/m0/s1
InChIKeyKVORYJNZOZKTGQ-DQEYMECFSA-N
MW681.66 g/mol
LogP1.30
Rot. Bonds18

About 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid

2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid (PubChem CID 46889221) has the molecular formula C32H35N5O12 and a molecular weight of 681.66 g/mol. Its IUPAC name is 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
PubChem CID46889221
Molecular FormulaC32H35N5O12
Molecular Weight681.66 g/mol
Exact Mass681.23
IUPAC Name2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1
InChIInChI=1S/C32H35N5O12/c1-47-22-14-20(15-23(16-22)48-2)31(43)35-24(7-4-10-34-30(42)19-5-3-6-21(13-19)49-17-28(39)40)32(44)36-25(29(33)41)11-18-8-9-26(37(45)46)27(38)12-18/h3,5-6,8-9,12-16,24-25,38H,4,7,10-11,17H2,1-2H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,39,40)/t24-,25-/m0/s1
InChIKeyKVORYJNZOZKTGQ-DQEYMECFSA-N
XLogP1.30
TPSA258.75 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.66
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid (CID 46889221) is 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid is COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1.
What is the InChIKey of 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is KVORYJNZOZKTGQ-DQEYMECFSA-N. The full InChI is InChI=1S/C32H35N5O12/c1-47-22-14-20(15-23(16-22)48-2)31(43)35-24(7-4-10-34-30(42)19-5-3-6-21(13-19)49-17-28(39)40)32(44)36-25(29(33)41)11-18-8-9-26(37(45)46)27(38)12-18/h3,5-6,8-9,12-16,24-25,38H,4,7,10-11,17H2,1-2H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,39,40)/t24-,25-/m0/s1.
What are the key properties of 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 681.66 g/mol, XLogP of 1.30, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S)-5-[[(2S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-[(3,5-dimethoxybenzoyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 46889221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).