(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C39H60N6O7 — CID 58800037

IUPAC(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C39H60N6O7/c1-8-10-18-27(33(47)35(49)40-20-9-2)41-34(48)32-26-22-39(6,7)52-28(26)23-45(32)36(50)31(25-16-12-11-13-17-25)43-37(51)42-29(38(3,4)5)24-44-21-15-14-19-30(44)46/h1,9,25-29,31-32H,2,10-24H2,3-7H3,(H,40,49)(H,41,48)(H2,42,43,51)/t26-,27?,28-,29+,31-,32-/m0/s1
InChIKeyJBDPIBAZFMQBLU-WOHVWKJOSA-N
MW724.94 g/mol
LogP2.83
Rot. Bonds14

About (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 58800037) has the molecular formula C39H60N6O7 and a molecular weight of 724.94 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
PubChem CID58800037
Molecular FormulaC39H60N6O7
Molecular Weight724.94 g/mol
Exact Mass724.45
IUPAC Name(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C39H60N6O7/c1-8-10-18-27(33(47)35(49)40-20-9-2)41-34(48)32-26-22-39(6,7)52-28(26)23-45(32)36(50)31(25-16-12-11-13-17-25)43-37(51)42-29(38(3,4)5)24-44-21-15-14-19-30(44)46/h1,9,25-29,31-32H,2,10-24H2,3-7H3,(H,40,49)(H,41,48)(H2,42,43,51)/t26-,27?,28-,29+,31-,32-/m0/s1
InChIKeyJBDPIBAZFMQBLU-WOHVWKJOSA-N
XLogP2.83
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.94
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 58800037) is (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.
What is the InChIKey of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The InChIKey is JBDPIBAZFMQBLU-WOHVWKJOSA-N. The full InChI is InChI=1S/C39H60N6O7/c1-8-10-18-27(33(47)35(49)40-20-9-2)41-34(48)32-26-22-39(6,7)52-28(26)23-45(32)36(50)31(25-16-12-11-13-17-25)43-37(51)42-29(38(3,4)5)24-44-21-15-14-19-30(44)46/h1,9,25-29,31-32H,2,10-24H2,3-7H3,(H,40,49)(H,41,48)(H2,42,43,51)/t26-,27?,28-,29+,31-,32-/m0/s1.
What are the key properties of (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 724.94 g/mol, XLogP of 2.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 58800037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).