methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate

C29H40N6O7 — CID 90644980

IUPACmethyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23?,24-,25-/m0/s1
InChIKeyKEATTYUTWJKTRT-DJHGOXGWSA-N
MW584.67 g/mol
LogP2.79
Rot. Bonds17

About methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate

methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate (PubChem CID 90644980) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate
PubChem CID90644980
Molecular FormulaC29H40N6O7
Molecular Weight584.67 g/mol
Exact Mass584.30
IUPAC Namemethyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23?,24-,25-/m0/s1
InChIKeyKEATTYUTWJKTRT-DJHGOXGWSA-N
XLogP2.79
TPSA194.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate (CID 90644980) is methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate is CCCCC(NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate?
The InChIKey is KEATTYUTWJKTRT-DJHGOXGWSA-N. The full InChI is InChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23?,24-,25-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate?
methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate has a molecular weight of 584.67 g/mol, XLogP of 2.79, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 90644980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).