(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C41H60N6O6 — CID 58799597

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3C1=O)C(C)(C)C)C1CCCCC1)C2(C)C

InChIInChI=1S/C41H60N6O6/c1-8-10-20-29(34(48)36(50)42-21-9-2)43-35(49)33-31-28(41(31,6)7)23-47(33)38(52)32(25-16-12-11-13-17-25)45-39(53)44-30(40(3,4)5)24-46-22-26-18-14-15-19-27(26)37(46)51/h9,14-15,18-19,25,28-33H,2,8,10-13,16-17,20-24H2,1,3-7H3,(H,42,50)(H,43,49)(H2,44,45,53)/t28-,29?,30+,31-,32-,33-/m0/s1

InChIKeyKZBJPUFSDDVSTP-ZJYGAKQKSA-N

MW732.97 g/mol

LogP4.33

Rot. Bonds15

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799597) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name	(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID	58799597
Molecular Formula	C41H60N6O6
Molecular Weight	732.97 g/mol
Exact Mass	732.46
IUPAC Name	(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3C1=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChI	InChI=1S/C41H60N6O6/c1-8-10-20-29(34(48)36(50)42-21-9-2)43-35(49)33-31-28(41(31,6)7)23-47(33)38(52)32(25-16-12-11-13-17-25)45-39(53)44-30(40(3,4)5)24-46-22-26-18-14-15-19-27(26)37(46)51/h9,14-15,18-19,25,28-33H,2,8,10-13,16-17,20-24H2,1,3-7H3,(H,42,50)(H,43,49)(H2,44,45,53)/t28-,29?,30+,31-,32-,33-/m0/s1
InChIKey	KZBJPUFSDDVSTP-ZJYGAKQKSA-N
XLogP	4.33
TPSA	157.02 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799597) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3C1=O)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KZBJPUFSDDVSTP-ZJYGAKQKSA-N. The full InChI is InChI=1S/C41H60N6O6/c1-8-10-20-29(34(48)36(50)42-21-9-2)43-35(49)33-31-28(41(31,6)7)23-47(33)38(52)32(25-16-12-11-13-17-25)45-39(53)44-30(40(3,4)5)24-46-22-26-18-14-15-19-27(26)37(46)51/h9,14-15,18-19,25,28-33H,2,8,10-13,16-17,20-24H2,1,3-7H3,(H,42,50)(H,43,49)(H2,44,45,53)/t28-,29?,30+,31-,32-,33-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 732.97 g/mol, XLogP of 4.33, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).