(2R,3S)-3-[(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]oxolane-2-carboxamide

C33H61N5O7S — CID 11193205

IUPAC(2R,3S)-3-[(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]oxolane-2-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1OCC[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/C33H61N5O7S/c1-10-11-14-34-32(43)27(21(6)7)38-33(44)29-23(12-15-45-29)28(40)25(17-19(2)3)37-30(41)24(13-16-46-9)36-31(42)26(18-20(4)5)35-22(8)39/h19-21,23-29,40H,10-18H2,1-9H3,(H,34,43)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyJDHQSWMNLJMUKT-VJSPYQHWSA-N
MW671.95 g/mol
LogP2.13
Rot. Bonds21

About (2R,3S)-3-[(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]oxolane-2-carboxamide

(2R,3S)-3-[(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]oxolane-2-carboxamide (PubChem CID 11193205) has the molecular formula C33H61N5O7S and a molecular weight of 671.95 g/mol. Its IUPAC name is (2R,3S)-3-[(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]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-[(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]oxolane-2-carboxamide
PubChem CID11193205
Molecular FormulaC33H61N5O7S
Molecular Weight671.95 g/mol
Exact Mass671.43
IUPAC Name(2R,3S)-3-[(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]oxolane-2-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1OCC[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/C33H61N5O7S/c1-10-11-14-34-32(43)27(21(6)7)38-33(44)29-23(12-15-45-29)28(40)25(17-19(2)3)37-30(41)24(13-16-46-9)36-31(42)26(18-20(4)5)35-22(8)39/h19-21,23-29,40H,10-18H2,1-9H3,(H,34,43)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyJDHQSWMNLJMUKT-VJSPYQHWSA-N
XLogP2.13
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.95
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-[(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]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(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]oxolane-2-carboxamide?
The IUPAC name of (2R,3S)-3-[(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]oxolane-2-carboxamide (CID 11193205) is (2R,3S)-3-[(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]oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-[(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]oxolane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-[(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]oxolane-2-carboxamide is CCCCNC(=O)[C@@H](NC(=O)[C@@H]1OCC[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 (2R,3S)-3-[(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]oxolane-2-carboxamide?
The InChIKey is JDHQSWMNLJMUKT-VJSPYQHWSA-N. The full InChI is InChI=1S/C33H61N5O7S/c1-10-11-14-34-32(43)27(21(6)7)38-33(44)29-23(12-15-45-29)28(40)25(17-19(2)3)37-30(41)24(13-16-46-9)36-31(42)26(18-20(4)5)35-22(8)39/h19-21,23-29,40H,10-18H2,1-9H3,(H,34,43)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2R,3S)-3-[(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]oxolane-2-carboxamide?
(2R,3S)-3-[(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]oxolane-2-carboxamide has a molecular weight of 671.95 g/mol, XLogP of 2.13, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(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]oxolane-2-carboxamide is sourced from PubChem (CID 11193205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).