2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide

C32H55N5O4S — CID 145476304

IUPAC2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](C)c1nc(C(=O)NCC[C@H](C)C(C)=O)cs1)C(C)C
InChIInChI=1S/C32H55N5O4S/c1-10-21(5)28(35-30(40)26-14-12-13-17-36(26)9)32(41)37(11-2)27(20(3)4)18-23(7)31-34-25(19-42-31)29(39)33-16-15-22(6)24(8)38/h19-23,26-28H,10-18H2,1-9H3,(H,33,39)(H,35,40)/t21?,22-,23+,26+,27+,28-/m0/s1
InChIKeyZEPHDAVNFRNIFF-NUEXPHIMSA-N
MW605.89 g/mol
LogP4.87
Rot. Bonds16

About 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide

2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide (PubChem CID 145476304) has the molecular formula C32H55N5O4S and a molecular weight of 605.89 g/mol. Its IUPAC name is 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide
PubChem CID145476304
Molecular FormulaC32H55N5O4S
Molecular Weight605.89 g/mol
Exact Mass605.40
IUPAC Name2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](C)c1nc(C(=O)NCC[C@H](C)C(C)=O)cs1)C(C)C
InChIInChI=1S/C32H55N5O4S/c1-10-21(5)28(35-30(40)26-14-12-13-17-36(26)9)32(41)37(11-2)27(20(3)4)18-23(7)31-34-25(19-42-31)29(39)33-16-15-22(6)24(8)38/h19-23,26-28H,10-18H2,1-9H3,(H,33,39)(H,35,40)/t21?,22-,23+,26+,27+,28-/m0/s1
InChIKeyZEPHDAVNFRNIFF-NUEXPHIMSA-N
XLogP4.87
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide (CID 145476304) is 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](C)c1nc(C(=O)NCC[C@H](C)C(C)=O)cs1)C(C)C.
What is the InChIKey of 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZEPHDAVNFRNIFF-NUEXPHIMSA-N. The full InChI is InChI=1S/C32H55N5O4S/c1-10-21(5)28(35-30(40)26-14-12-13-17-36(26)9)32(41)37(11-2)27(20(3)4)18-23(7)31-34-25(19-42-31)29(39)33-16-15-22(6)24(8)38/h19-23,26-28H,10-18H2,1-9H3,(H,33,39)(H,35,40)/t21?,22-,23+,26+,27+,28-/m0/s1.
What are the key properties of 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide?
2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 605.89 g/mol, XLogP of 4.87, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-N-[(3S)-3-methyl-4-oxopentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145476304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).