[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid

C47H61N5O9S — CID 25096953

IUPAC[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid
SMILESCCC(CC)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(=O)(=O)O)c1)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C47H61N5O9S/c1-7-35(8-2)43(47(57)48-28-33-18-12-9-13-19-33)51-46(56)40(31(3)4)27-42(53)41(30-61-29-34-20-14-10-15-21-34)50-45(55)38-24-37(25-39(26-38)52(6)62(58,59)60)44(54)49-32(5)36-22-16-11-17-23-36/h9-26,31-32,35,40-43,53H,7-8,27-30H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)(H,58,59,60)/t32-,40+,41+,42+,43+/m1/s1
InChIKeyGSJRIWRCXBAMFC-XIOOYPGXSA-N
MW872.10 g/mol
LogP5.99
Rot. Bonds23

About [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid

[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid (PubChem CID 25096953) has the molecular formula C47H61N5O9S and a molecular weight of 872.10 g/mol. Its IUPAC name is [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid.

Molecular Properties

Compound Name[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid
PubChem CID25096953
Molecular FormulaC47H61N5O9S
Molecular Weight872.10 g/mol
Exact Mass871.42
IUPAC Name[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid
SMILESCCC(CC)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(=O)(=O)O)c1)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C47H61N5O9S/c1-7-35(8-2)43(47(57)48-28-33-18-12-9-13-19-33)51-46(56)40(31(3)4)27-42(53)41(30-61-29-34-20-14-10-15-21-34)50-45(55)38-24-37(25-39(26-38)52(6)62(58,59)60)44(54)49-32(5)36-22-16-11-17-23-36/h9-26,31-32,35,40-43,53H,7-8,27-30H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)(H,58,59,60)/t32-,40+,41+,42+,43+/m1/s1
InChIKeyGSJRIWRCXBAMFC-XIOOYPGXSA-N
XLogP5.99
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 55.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-6-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46881101
3-N-[(2R)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylmethoxypropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59298002
3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44588646
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
CID 25032398
3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69294138
3-N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45112336
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
3-N-[7-acetamido-5-hydroxy-2-methyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293819
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
CID 70293537
1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid?
The IUPAC name of [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid (CID 25096953) is [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid.
What is the SMILES notation for [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid?
The canonical SMILES for [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid is CCC(CC)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(=O)(=O)O)c1)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid?
The InChIKey is GSJRIWRCXBAMFC-XIOOYPGXSA-N. The full InChI is InChI=1S/C47H61N5O9S/c1-7-35(8-2)43(47(57)48-28-33-18-12-9-13-19-33)51-46(56)40(31(3)4)27-42(53)41(30-61-29-34-20-14-10-15-21-34)50-45(55)38-24-37(25-39(26-38)52(6)62(58,59)60)44(54)49-32(5)36-22-16-11-17-23-36/h9-26,31-32,35,40-43,53H,7-8,27-30H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)(H,58,59,60)/t32-,40+,41+,42+,43+/m1/s1.
What are the key properties of [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid?
[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid has a molecular weight of 872.10 g/mol, XLogP of 5.99, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid is sourced from PubChem (CID 25096953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).