2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C41H58N10O12S — CID 10396004

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C41H58N10O12S/c1-25-15-17-28(18-16-25)64(61,62)50-39(42)43-19-9-13-29(37(58)47-26(2)35(56)49-30(36(57)45-24-34(54)55)21-27-11-7-6-8-12-27)48-32(52)22-44-38(59)31-14-10-20-51(31)33(53)23-46-40(60)63-41(3,4)5/h6-8,11-12,15-18,26,29-31H,9-10,13-14,19-24H2,1-5H3,(H,44,59)(H,45,57)(H,46,60)(H,47,58)(H,48,52)(H,49,56)(H,54,55)(H3,42,43,50)/t26-,29-,30-,31-/m0/s1
InChIKeyPOGXHGYCNYYIPE-LKZKAFSPSA-N
MW915.04 g/mol
LogP-1.08
Rot. Bonds21

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 10396004) has the molecular formula C41H58N10O12S and a molecular weight of 915.04 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID10396004
Molecular FormulaC41H58N10O12S
Molecular Weight915.04 g/mol
Exact Mass914.40
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C41H58N10O12S/c1-25-15-17-28(18-16-25)64(61,62)50-39(42)43-19-9-13-29(37(58)47-26(2)35(56)49-30(36(57)45-24-34(54)55)21-27-11-7-6-8-12-27)48-32(52)22-44-38(59)31-14-10-20-51(31)33(53)23-46-40(60)63-41(3,4)5/h6-8,11-12,15-18,26,29-31H,9-10,13-14,19-24H2,1-5H3,(H,44,59)(H,45,57)(H,46,60)(H,47,58)(H,48,52)(H,49,56)(H,54,55)(H3,42,43,50)/t26-,29-,30-,31-/m0/s1
InChIKeyPOGXHGYCNYYIPE-LKZKAFSPSA-N
XLogP-1.08
TPSA325.99 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.04
LogP ≤ 5-1.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 10931106
cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 11804582
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
CID 131726088
(2S)-1-(2-aminoacetyl)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 71354318
benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate
CID 131737991
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10260473
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10148447
(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10284293
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 10396004) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is POGXHGYCNYYIPE-LKZKAFSPSA-N. The full InChI is InChI=1S/C41H58N10O12S/c1-25-15-17-28(18-16-25)64(61,62)50-39(42)43-19-9-13-29(37(58)47-26(2)35(56)49-30(36(57)45-24-34(54)55)21-27-11-7-6-8-12-27)48-32(52)22-44-38(59)31-14-10-20-51(31)33(53)23-46-40(60)63-41(3,4)5/h6-8,11-12,15-18,26,29-31H,9-10,13-14,19-24H2,1-5H3,(H,44,59)(H,45,57)(H,46,60)(H,47,58)(H,48,52)(H,49,56)(H,54,55)(H3,42,43,50)/t26-,29-,30-,31-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 915.04 g/mol, XLogP of -1.08, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 10396004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).