(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

C25H41N5O7S — CID 126634353

IUPAC(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C25H41N5O7S/c1-24(2,3)38(36,37)16-25(11-5-4-6-12-25)29-23(35)27-15-20(32)30-13-7-8-18(30)21(33)26-14-19(31)22(34)28-17-9-10-17/h17-18H,4-16H2,1-3H3,(H,26,33)(H,28,34)(H2,27,29,35)/t18-/m0/s1
InChIKeyUZGAMOSPFRTXID-SFHVURJKSA-N
MW555.70 g/mol
LogP0.16
Rot. Bonds10

About (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (PubChem CID 126634353) has the molecular formula C25H41N5O7S and a molecular weight of 555.70 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
PubChem CID126634353
Molecular FormulaC25H41N5O7S
Molecular Weight555.70 g/mol
Exact Mass555.27
IUPAC Name(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C25H41N5O7S/c1-24(2,3)38(36,37)16-25(11-5-4-6-12-25)29-23(35)27-15-20(32)30-13-7-8-18(30)21(33)26-14-19(31)22(34)28-17-9-10-17/h17-18H,4-16H2,1-3H3,(H,26,33)(H,28,34)(H2,27,29,35)/t18-/m0/s1
InChIKeyUZGAMOSPFRTXID-SFHVURJKSA-N
XLogP0.16
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide (CID 126634353) is (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is CC(C)(C)S(=O)(=O)CC1(NC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1.
What is the InChIKey of (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
The InChIKey is UZGAMOSPFRTXID-SFHVURJKSA-N. The full InChI is InChI=1S/C25H41N5O7S/c1-24(2,3)38(36,37)16-25(11-5-4-6-12-25)29-23(35)27-15-20(32)30-13-7-8-18(30)21(33)26-14-19(31)22(34)28-17-9-10-17/h17-18H,4-16H2,1-3H3,(H,26,33)(H,28,34)(H2,27,29,35)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126634353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).