(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide

C33H46N6O8S — CID 122385140

IUPAC(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C1=O
InChIInChI=1S/C33H46N6O8S/c1-21(2)18-27(30(34)40)37-16-11-17-38(48(46,47)29-15-10-9-14-26(29)39(44)45)28(19-22(3)4)32(42)36-25(20-24-12-7-6-8-13-24)31(41)35-23(5)33(37)43/h6-10,12-15,21-23,25,27-28H,11,16-20H2,1-5H3,(H2,34,40)(H,35,41)(H,36,42)/t23-,25-,27-,28-/m0/s1
InChIKeyFNILIKSULZVPTC-QSLMFXOGSA-N
MW686.83 g/mol
LogP2.36
Rot. Bonds11

About (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide

(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide (PubChem CID 122385140) has the molecular formula C33H46N6O8S and a molecular weight of 686.83 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide
PubChem CID122385140
Molecular FormulaC33H46N6O8S
Molecular Weight686.83 g/mol
Exact Mass686.31
IUPAC Name(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C1=O
InChIInChI=1S/C33H46N6O8S/c1-21(2)18-27(30(34)40)37-16-11-17-38(48(46,47)29-15-10-9-14-26(29)39(44)45)28(19-22(3)4)32(42)36-25(20-24-12-7-6-8-13-24)31(41)35-23(5)33(37)43/h6-10,12-15,21-23,25,27-28H,11,16-20H2,1-5H3,(H2,34,40)(H,35,41)(H,36,42)/t23-,25-,27-,28-/m0/s1
InChIKeyFNILIKSULZVPTC-QSLMFXOGSA-N
XLogP2.36
TPSA202.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide with MolForge

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Related Compounds

4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
CID 138685549
2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
CID 175172729
(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 15431846
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate
CID 177390734
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
3-benzyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 20676238
(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 15474437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide (CID 122385140) is (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C1=O.
What is the InChIKey of (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide?
The InChIKey is FNILIKSULZVPTC-QSLMFXOGSA-N. The full InChI is InChI=1S/C33H46N6O8S/c1-21(2)18-27(30(34)40)37-16-11-17-38(48(46,47)29-15-10-9-14-26(29)39(44)45)28(19-22(3)4)32(42)36-25(20-24-12-7-6-8-13-24)31(41)35-23(5)33(37)43/h6-10,12-15,21-23,25,27-28H,11,16-20H2,1-5H3,(H2,34,40)(H,35,41)(H,36,42)/t23-,25-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide?
(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide has a molecular weight of 686.83 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide is sourced from PubChem (CID 122385140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).