2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid

C27H29N3O5 — CID 57147486

IUPAC2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(NC(CCCNC(=O)OCc1ccccc1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O5/c31-25(32)23(17-10-18-28-27(34)35-19-20-11-4-1-5-12-20)29-26(33)30-24(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-24H,10,17-19H2,(H,28,34)(H,31,32)(H2,29,30,33)
InChIKeyQTYYLQXMWGHLNO-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.24
Rot. Bonds11

About 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid

2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 57147486) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID57147486
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(NC(CCCNC(=O)OCc1ccccc1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O5/c31-25(32)23(17-10-18-28-27(34)35-19-20-11-4-1-5-12-20)29-26(33)30-24(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-24H,10,17-19H2,(H,28,34)(H,31,32)(H2,29,30,33)
InChIKeyQTYYLQXMWGHLNO-UHFFFAOYSA-N
XLogP4.24
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160975
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
benzyl N-[2-(benzhydrylamino)ethyl]carbamate
CID 139788577
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160590
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 57147486) is 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid is O=C(NC(CCCNC(=O)OCc1ccccc1)C(=O)O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QTYYLQXMWGHLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-25(32)23(17-10-18-28-27(34)35-19-20-11-4-1-5-12-20)29-26(33)30-24(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-24H,10,17-19H2,(H,28,34)(H,31,32)(H2,29,30,33).
What are the key properties of 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid?
2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 475.55 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 57147486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).