[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate

C37H60N6O8S — CID 143351095

IUPAC[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1
InChIInChI=1S/C37H60N6O8S/c1-6-19-39-31(46)28(44)26(20-24-13-14-24)40-30(45)27-21-25(51-33(38)48)22-43(27)32(47)29(36(5)15-9-7-10-16-36)41-34(49)42-37(17-11-8-12-18-37)23-52(50)35(2,3)4/h6,24-27,29H,1,7-23H2,2-5H3,(H2,38,48)(H,39,46)(H,40,45)(H2,41,42,49)/t25-,26?,27+,29-,52?/m1/s1
InChIKeyLKGYPWNPOHXGEE-DUDWUBTNSA-N
MW748.99 g/mol
LogP3.10
Rot. Bonds15

About [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate

[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate (PubChem CID 143351095) has the molecular formula C37H60N6O8S and a molecular weight of 748.99 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate
PubChem CID143351095
Molecular FormulaC37H60N6O8S
Molecular Weight748.99 g/mol
Exact Mass748.42
IUPAC Name[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1
InChIInChI=1S/C37H60N6O8S/c1-6-19-39-31(46)28(44)26(20-24-13-14-24)40-30(45)27-21-25(51-33(38)48)22-43(27)32(47)29(36(5)15-9-7-10-16-36)41-34(49)42-37(17-11-8-12-18-37)23-52(50)35(2,3)4/h6,24-27,29H,1,7-23H2,2-5H3,(H2,38,48)(H,39,46)(H,40,45)(H2,41,42,49)/t25-,26?,27+,29-,52?/m1/s1
InChIKeyLKGYPWNPOHXGEE-DUDWUBTNSA-N
XLogP3.10
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.99
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate (CID 143351095) is [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate?
The InChIKey is LKGYPWNPOHXGEE-DUDWUBTNSA-N. The full InChI is InChI=1S/C37H60N6O8S/c1-6-19-39-31(46)28(44)26(20-24-13-14-24)40-30(45)27-21-25(51-33(38)48)22-43(27)32(47)29(36(5)15-9-7-10-16-36)41-34(49)42-37(17-11-8-12-18-37)23-52(50)35(2,3)4/h6,24-27,29H,1,7-23H2,2-5H3,(H2,38,48)(H,39,46)(H,40,45)(H2,41,42,49)/t25-,26?,27+,29-,52?/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate?
[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate has a molecular weight of 748.99 g/mol, XLogP of 3.10, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 143351095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).