(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide

C39H73N9O8S — CID 88578556

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide
SMILESCCCC(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@H](C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)NC)C(C)C
InChIInChI=1S/C39H73N9O8S/c1-16-19-30(49)46(14)37(57-21-20-48(17-2)18-3)36(54)47(15)31(26(8)9)35(53)43-39(56)45(13)29(23-25(6)7)34(52)41-27(10)32(50)42-38(55)44(12)28(22-24(4)5)33(51)40-11/h24-29,31,37H,16-23H2,1-15H3,(H,40,51)(H,41,52)(H,42,50,55)(H,43,53,56)/t27-,28-,29-,31-,37+/m0/s1
InChIKeyNAECMTKSSLLRNH-OGTMVEIHSA-N
MW828.13 g/mol
LogP2.55
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide (PubChem CID 88578556) has the molecular formula C39H73N9O8S and a molecular weight of 828.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide
PubChem CID88578556
Molecular FormulaC39H73N9O8S
Molecular Weight828.13 g/mol
Exact Mass827.53
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide
SMILESCCCC(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@H](C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)NC)C(C)C
InChIInChI=1S/C39H73N9O8S/c1-16-19-30(49)46(14)37(57-21-20-48(17-2)18-3)36(54)47(15)31(26(8)9)35(53)43-39(56)45(13)29(23-25(6)7)34(52)41-27(10)32(50)42-38(55)44(12)28(22-24(4)5)33(51)40-11/h24-29,31,37H,16-23H2,1-15H3,(H,40,51)(H,41,52)(H,42,50,55)(H,43,53,56)/t27-,28-,29-,31-,37+/m0/s1
InChIKeyNAECMTKSSLLRNH-OGTMVEIHSA-N
XLogP2.55
TPSA200.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.13
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide (CID 88578556) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide is CCCC(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@H](C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC(=O)N(C)[C@@H](CC(C)C)C(=O)NC)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide?
The InChIKey is NAECMTKSSLLRNH-OGTMVEIHSA-N. The full InChI is InChI=1S/C39H73N9O8S/c1-16-19-30(49)46(14)37(57-21-20-48(17-2)18-3)36(54)47(15)31(26(8)9)35(53)43-39(56)45(13)29(23-25(6)7)34(52)41-27(10)32(50)42-38(55)44(12)28(22-24(4)5)33(51)40-11/h24-29,31,37H,16-23H2,1-15H3,(H,40,51)(H,41,52)(H,42,50,55)(H,43,53,56)/t27-,28-,29-,31-,37+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide has a molecular weight of 828.13 g/mol, XLogP of 2.55, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 88578556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).