2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid

C46H69FN8O12S — CID 178032770

IUPAC2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid
SMILESCCCN(CCN(CCN(CCC)CC(=O)NCCCCC(NC(=O)CCc1cccc(OS(=O)(=O)F)c1)C(=O)NCc1ccc(C(=O)NC(C)C(=O)N2CCCC2)cc1)CC(=O)O)CC(=O)O
InChIInChI=1S/C46H69FN8O12S/c1-4-21-52(25-27-54(33-43(60)61)28-26-53(22-5-2)32-42(58)59)31-41(57)48-20-7-6-13-39(51-40(56)19-16-35-11-10-12-38(29-35)67-68(47,65)66)45(63)49-30-36-14-17-37(18-15-36)44(62)50-34(3)46(64)55-23-8-9-24-55/h10-12,14-15,17-18,29,34,39H,4-9,13,16,19-28,30-33H2,1-3H3,(H,48,57)(H,49,63)(H,50,62)(H,51,56)(H,58,59)(H,60,61)
InChIKeyHQCPOCSCAWRDDB-UHFFFAOYSA-N
MW977.17 g/mol
LogP1.94
Rot. Bonds33

About 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid

2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid (PubChem CID 178032770) has the molecular formula C46H69FN8O12S and a molecular weight of 977.17 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid
PubChem CID178032770
Molecular FormulaC46H69FN8O12S
Molecular Weight977.17 g/mol
Exact Mass976.47
IUPAC Name2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid
SMILESCCCN(CCN(CCN(CCC)CC(=O)NCCCCC(NC(=O)CCc1cccc(OS(=O)(=O)F)c1)C(=O)NCc1ccc(C(=O)NC(C)C(=O)N2CCCC2)cc1)CC(=O)O)CC(=O)O
InChIInChI=1S/C46H69FN8O12S/c1-4-21-52(25-27-54(33-43(60)61)28-26-53(22-5-2)32-42(58)59)31-41(57)48-20-7-6-13-39(51-40(56)19-16-35-11-10-12-38(29-35)67-68(47,65)66)45(63)49-30-36-14-17-37(18-15-36)44(62)50-34(3)46(64)55-23-8-9-24-55/h10-12,14-15,17-18,29,34,39H,4-9,13,16,19-28,30-33H2,1-3H3,(H,48,57)(H,49,63)(H,50,62)(H,51,56)(H,58,59)(H,60,61)
InChIKeyHQCPOCSCAWRDDB-UHFFFAOYSA-N
XLogP1.94
TPSA264.40 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.17
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid with MolForge

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Related Compounds

1-(3-amino-3-oxopropyl)-3-fluorosulfonyloxybenzene;N'-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]-N-[2-[[2-[pentyl(propyl)amino]acetyl]amino]ethyl]pentanediamide;2-(dipropylamino)acetic acid;3-methylpentanoic acid;methyl propanoate
CID 178032823
2-(dipropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 87016214
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-pyridin-3-ylpropanamide
CID 169260123
N-[(2S)-1-[4-[(2S)-2-[[2-(2-methylphenyl)acetyl]amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 171348018
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55495610
N-[1-(benzylamino)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 60571476
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid (CID 178032770) is 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid is CCCN(CCN(CCN(CCC)CC(=O)NCCCCC(NC(=O)CCc1cccc(OS(=O)(=O)F)c1)C(=O)NCc1ccc(C(=O)NC(C)C(=O)N2CCCC2)cc1)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid?
The InChIKey is HQCPOCSCAWRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69FN8O12S/c1-4-21-52(25-27-54(33-43(60)61)28-26-53(22-5-2)32-42(58)59)31-41(57)48-20-7-6-13-39(51-40(56)19-16-35-11-10-12-38(29-35)67-68(47,65)66)45(63)49-30-36-14-17-37(18-15-36)44(62)50-34(3)46(64)55-23-8-9-24-55/h10-12,14-15,17-18,29,34,39H,4-9,13,16,19-28,30-33H2,1-3H3,(H,48,57)(H,49,63)(H,50,62)(H,51,56)(H,58,59)(H,60,61).
What are the key properties of 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid?
2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid has a molecular weight of 977.17 g/mol, XLogP of 1.94, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid is sourced from PubChem (CID 178032770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).