[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene

C40H65N5O6S — CID 144831290

IUPAC[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene
SMILESC=CC.CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C.[H][H].[H][H]
InChIInChI=1S/C37H55N5O6S.C3H6.2H2/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26;1-3-2;;/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44);3H,1H2,2H3;2*1H/t23-,24-,27+,28+,30+,31+,32-;;;/m0.../s1
InChIKeyLFAROMIMXDEEAR-GSFNXUAXSA-N
MW744.06 g/mol
LogP7.02
Rot. Bonds14

About [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene

[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene (PubChem CID 144831290) has the molecular formula C40H65N5O6S and a molecular weight of 744.06 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene
PubChem CID144831290
Molecular FormulaC40H65N5O6S
Molecular Weight744.06 g/mol
Exact Mass743.47
IUPAC Name[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene
SMILESC=CC.CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C.[H][H].[H][H]
InChIInChI=1S/C37H55N5O6S.C3H6.2H2/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26;1-3-2;;/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44);3H,1H2,2H3;2*1H/t23-,24-,27+,28+,30+,31+,32-;;;/m0.../s1
InChIKeyLFAROMIMXDEEAR-GSFNXUAXSA-N
XLogP7.02
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.06
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene?
The IUPAC name of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene (CID 144831290) is [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene.
What is the SMILES notation for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene?
The canonical SMILES for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene is C=CC.CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C.[H][H].[H][H].
What is the InChIKey of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene?
The InChIKey is LFAROMIMXDEEAR-GSFNXUAXSA-N. The full InChI is InChI=1S/C37H55N5O6S.C3H6.2H2/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26;1-3-2;;/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44);3H,1H2,2H3;2*1H/t23-,24-,27+,28+,30+,31+,32-;;;/m0.../s1.
What are the key properties of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene?
[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene has a molecular weight of 744.06 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene is sourced from PubChem (CID 144831290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).