(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide

C38H58N6O5S — CID 46196936

IUPAC(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](/C=C/S(=O)(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C38H58N6O5S/c1-24(2)14-31(12-13-50(48,49)38-21-28-17-29(22-38)19-30(18-28)23-38)40-35(45)32(15-25(3)4)41-36(46)33(16-26(5)6)42-37(47)34(43-44-39)20-27-10-8-7-9-11-27/h7-13,24-26,28-34H,14-23H2,1-6H3,(H,40,45)(H,41,46)(H,42,47)/b13-12+/t28?,29?,30?,31-,32+,33+,34+,38?/m1/s1
InChIKeyJRHPGIOYKYCACG-BTNKGTQWSA-N
MW710.99 g/mol
LogP6.40
Rot. Bonds18

About (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 46196936) has the molecular formula C38H58N6O5S and a molecular weight of 710.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID46196936
Molecular FormulaC38H58N6O5S
Molecular Weight710.99 g/mol
Exact Mass710.42
IUPAC Name(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](/C=C/S(=O)(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C38H58N6O5S/c1-24(2)14-31(12-13-50(48,49)38-21-28-17-29(22-38)19-30(18-28)23-38)40-35(45)32(15-25(3)4)41-36(46)33(16-26(5)6)42-37(47)34(43-44-39)20-27-10-8-7-9-11-27/h7-13,24-26,28-34H,14-23H2,1-6H3,(H,40,45)(H,41,46)(H,42,47)/b13-12+/t28?,29?,30?,31-,32+,33+,34+,38?/m1/s1
InChIKeyJRHPGIOYKYCACG-BTNKGTQWSA-N
XLogP6.40
TPSA170.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 46196711
(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 173102162
(2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137349451
(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
CID 155547050
(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 46233203
(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
CID 155561494
(3S)-3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24906165
(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
CID 155539701
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(4-hydroxyphenyl) (E,3S)-5-methyl-3-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]hex-1-ene-1-sulfonate
CID 102006509
(2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 132532499
(2R)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 132532498

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 46196936) is (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](/C=C/S(=O)(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is JRHPGIOYKYCACG-BTNKGTQWSA-N. The full InChI is InChI=1S/C38H58N6O5S/c1-24(2)14-31(12-13-50(48,49)38-21-28-17-29(22-38)19-30(18-28)23-38)40-35(45)32(15-25(3)4)41-36(46)33(16-26(5)6)42-37(47)34(43-44-39)20-27-10-8-7-9-11-27/h7-13,24-26,28-34H,14-23H2,1-6H3,(H,40,45)(H,41,46)(H,42,47)/b13-12+/t28?,29?,30?,31-,32+,33+,34+,38?/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 710.99 g/mol, XLogP of 6.40, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 46196936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).