(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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C38H62N6O7 — CID 58799547

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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)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
InChIInChI=1S/C38H62N6O7/c1-8-15-26(32(46)34(48)39-19-9-2)40-33(47)31-25-21-38(6,7)51-27(25)22-44(31)35(49)30(24-16-11-10-12-17-24)42-36(50)41-28(37(3,4)5)23-43-20-14-13-18-29(43)45/h9,24-28,30-31H,2,8,10-23H2,1,3-7H3,(H,39,48)(H,40,47)(H2,41,42,50)/t25-,26?,27-,28+,30-,31-/m0/s1
InChIKeyNTIIFOXGMFVFPM-YHQRZTGFSA-N
MW714.95 g/mol
LogP3.21
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)hexan-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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 58799547) has the molecular formula C38H62N6O7 and a molecular weight of 714.95 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)hexan-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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
PubChem CID58799547
Molecular FormulaC38H62N6O7
Molecular Weight714.95 g/mol
Exact Mass714.47
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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)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
InChIInChI=1S/C38H62N6O7/c1-8-15-26(32(46)34(48)39-19-9-2)40-33(47)31-25-21-38(6,7)51-27(25)22-44(31)35(49)30(24-16-11-10-12-17-24)42-36(50)41-28(37(3,4)5)23-43-20-14-13-18-29(43)45/h9,24-28,30-31H,2,8,10-23H2,1,3-7H3,(H,39,48)(H,40,47)(H2,41,42,50)/t25-,26?,27-,28+,30-,31-/m0/s1
InChIKeyNTIIFOXGMFVFPM-YHQRZTGFSA-N
XLogP3.21
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.95
LogP ≤ 53.21
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'}

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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)hexan-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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 58799547) 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)hexan-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)hexan-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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is C=CCNC(=O)C(=O)C(CCC)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.
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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The InChIKey is NTIIFOXGMFVFPM-YHQRZTGFSA-N. The full InChI is InChI=1S/C38H62N6O7/c1-8-15-26(32(46)34(48)39-19-9-2)40-33(47)31-25-21-38(6,7)51-27(25)22-44(31)35(49)30(24-16-11-10-12-17-24)42-36(50)41-28(37(3,4)5)23-43-20-14-13-18-29(43)45/h9,24-28,30-31H,2,8,10-23H2,1,3-7H3,(H,39,48)(H,40,47)(H2,41,42,50)/t25-,26?,27-,28+,30-,31-/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)hexan-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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 714.95 g/mol, XLogP of 3.21, 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)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 58799547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).