(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide

C42H67N7O5 — CID 70694356

IUPAC(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide
SMILESCN(C)[C@@H](CC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)N(C)C)C(N)=O
InChIInChI=1S/C42H67N7O5/c1-41(2,3)27-34(48(7)8)39(53)46-32(25-29-19-13-11-14-20-29)37(51)44-24-18-17-23-31(36(43)50)45-38(52)33(26-30-21-15-12-16-22-30)47-40(54)35(49(9)10)28-42(4,5)6/h11-16,19-22,31-35H,17-18,23-28H2,1-10H3,(H2,43,50)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyQTPFATPJLHKRIY-ZZTWKDBPSA-N
MW750.04 g/mol
LogP3.43
Rot. Bonds21

About (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide

(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide (PubChem CID 70694356) has the molecular formula C42H67N7O5 and a molecular weight of 750.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide
PubChem CID70694356
Molecular FormulaC42H67N7O5
Molecular Weight750.04 g/mol
Exact Mass749.52
IUPAC Name(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide
SMILESCN(C)[C@@H](CC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)N(C)C)C(N)=O
InChIInChI=1S/C42H67N7O5/c1-41(2,3)27-34(48(7)8)39(53)46-32(25-29-19-13-11-14-20-29)37(51)44-24-18-17-23-31(36(43)50)45-38(52)33(26-30-21-15-12-16-22-30)47-40(54)35(49(9)10)28-42(4,5)6/h11-16,19-22,31-35H,17-18,23-28H2,1-10H3,(H2,43,50)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyQTPFATPJLHKRIY-ZZTWKDBPSA-N
XLogP3.43
TPSA165.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.04
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide with MolForge

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Related Compounds

(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
CID 70293680
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide (CID 70694356) is (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide is CN(C)[C@@H](CC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)N(C)C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide?
The InChIKey is QTPFATPJLHKRIY-ZZTWKDBPSA-N. The full InChI is InChI=1S/C42H67N7O5/c1-41(2,3)27-34(48(7)8)39(53)46-32(25-29-19-13-11-14-20-29)37(51)44-24-18-17-23-31(36(43)50)45-38(52)33(26-30-21-15-12-16-22-30)47-40(54)35(49(9)10)28-42(4,5)6/h11-16,19-22,31-35H,17-18,23-28H2,1-10H3,(H2,43,50)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide?
(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide has a molecular weight of 750.04 g/mol, XLogP of 3.43, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide is sourced from PubChem (CID 70694356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).