5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid

C52H58N6O13 — CID 88957246

IUPAC5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)ccc2OC)cc1C(=O)O
InChIInChI=1S/C52H58N6O13/c1-67-44-26-24-38(55-48(61)43(58-52(66)71-34-37-20-10-5-11-21-37)23-13-15-29-54-51(65)70-33-36-18-8-4-9-19-36)30-40(44)46(59)57-42(47(60)56-39-25-27-45(68-2)41(31-39)49(62)63)22-12-14-28-53-50(64)69-32-35-16-6-3-7-17-35/h3-11,16-21,24-27,30-31,42-43H,12-15,22-23,28-29,32-34H2,1-2H3,(H,53,64)(H,54,65)(H,55,61)(H,56,60)(H,57,59)(H,58,66)(H,62,63)/t42?,43-/m0/s1
InChIKeyIIPOHCRBENHXNY-ZZLFMUNJSA-N
MW975.06 g/mol
LogP7.57
Rot. Bonds26

About 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid

5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid (PubChem CID 88957246) has the molecular formula C52H58N6O13 and a molecular weight of 975.06 g/mol. Its IUPAC name is 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
PubChem CID88957246
Molecular FormulaC52H58N6O13
Molecular Weight975.06 g/mol
Exact Mass974.41
IUPAC Name5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)ccc2OC)cc1C(=O)O
InChIInChI=1S/C52H58N6O13/c1-67-44-26-24-38(55-48(61)43(58-52(66)71-34-37-20-10-5-11-21-37)23-13-15-29-54-51(65)70-33-36-18-8-4-9-19-36)30-40(44)46(59)57-42(47(60)56-39-25-27-45(68-2)41(31-39)49(62)63)22-12-14-28-53-50(64)69-32-35-16-6-3-7-17-35/h3-11,16-21,24-27,30-31,42-43H,12-15,22-23,28-29,32-34H2,1-2H3,(H,53,64)(H,54,65)(H,55,61)(H,56,60)(H,57,59)(H,58,66)(H,62,63)/t42?,43-/m0/s1
InChIKeyIIPOHCRBENHXNY-ZZLFMUNJSA-N
XLogP7.57
TPSA258.05 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.06
LogP ≤ 57.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid with MolForge

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Related Compounds

benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
CID 139502517
2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
CID 58239469
5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoic acid
CID 88581863
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate
CID 71591644
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 58239477
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid (CID 88957246) is 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid is COc1ccc(NC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)ccc2OC)cc1C(=O)O.
What is the InChIKey of 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid?
The InChIKey is IIPOHCRBENHXNY-ZZLFMUNJSA-N. The full InChI is InChI=1S/C52H58N6O13/c1-67-44-26-24-38(55-48(61)43(58-52(66)71-34-37-20-10-5-11-21-37)23-13-15-29-54-51(65)70-33-36-18-8-4-9-19-36)30-40(44)46(59)57-42(47(60)56-39-25-27-45(68-2)41(31-39)49(62)63)22-12-14-28-53-50(64)69-32-35-16-6-3-7-17-35/h3-11,16-21,24-27,30-31,42-43H,12-15,22-23,28-29,32-34H2,1-2H3,(H,53,64)(H,54,65)(H,55,61)(H,56,60)(H,57,59)(H,58,66)(H,62,63)/t42?,43-/m0/s1.
What are the key properties of 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid?
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid has a molecular weight of 975.06 g/mol, XLogP of 7.57, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 88957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).