trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide

C34H63N5O6S — CID 11227663

IUPACtrans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKeyNSCCXVGDPMXPML-WKXXOEGVSA-N
MW669.97 g/mol
LogP3.14
Rot. Bonds21

About trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide

trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 11227663) has the molecular formula C34H63N5O6S and a molecular weight of 669.97 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide
PubChem CID11227663
Molecular FormulaC34H63N5O6S
Molecular Weight669.97 g/mol
Exact Mass669.45
IUPAC Nametrans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKeyNSCCXVGDPMXPML-WKXXOEGVSA-N
XLogP3.14
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide (CID 11227663) is trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide is CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C.
What is the InChIKey of trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is NSCCXVGDPMXPML-WKXXOEGVSA-N. The full InChI is InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide?
trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 669.97 g/mol, XLogP of 3.14, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 11227663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).