1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea

C25H47N7O2 — CID 126565111

IUPAC1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea
SMILESCC(C)(C)N1CC2C(C1)C2NC(=O)NCCCC(C)(C)N1C[C@H](N)[C@H](C(=O)N2CC[C@@H](N)C2)C1
InChIInChI=1S/C25H47N7O2/c1-24(2,3)31-12-17-18(13-31)21(17)29-23(34)28-9-6-8-25(4,5)32-14-19(20(27)15-32)22(33)30-10-7-16(26)11-30/h16-21H,6-15,26-27H2,1-5H3,(H2,28,29,34)/t16-,17?,18?,19-,20+,21?/m1/s1
InChIKeyIVHNROBSTSYXOU-OYZLRLFOSA-N
MW477.70 g/mol
LogP0.39
Rot. Bonds7

About 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea

1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea (PubChem CID 126565111) has the molecular formula C25H47N7O2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea
PubChem CID126565111
Molecular FormulaC25H47N7O2
Molecular Weight477.70 g/mol
Exact Mass477.38
IUPAC Name1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea
SMILESCC(C)(C)N1CC2C(C1)C2NC(=O)NCCCC(C)(C)N1C[C@H](N)[C@H](C(=O)N2CC[C@@H](N)C2)C1
InChIInChI=1S/C25H47N7O2/c1-24(2,3)31-12-17-18(13-31)21(17)29-23(34)28-9-6-8-25(4,5)32-14-19(20(27)15-32)22(33)30-10-7-16(26)11-30/h16-21H,6-15,26-27H2,1-5H3,(H2,28,29,34)/t16-,17?,18?,19-,20+,21?/m1/s1
InChIKeyIVHNROBSTSYXOU-OYZLRLFOSA-N
XLogP0.39
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea?
The IUPAC name of 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea (CID 126565111) is 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea.
What is the SMILES notation for 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea?
The canonical SMILES for 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea is CC(C)(C)N1CC2C(C1)C2NC(=O)NCCCC(C)(C)N1C[C@H](N)[C@H](C(=O)N2CC[C@@H](N)C2)C1.
What is the InChIKey of 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea?
The InChIKey is IVHNROBSTSYXOU-OYZLRLFOSA-N. The full InChI is InChI=1S/C25H47N7O2/c1-24(2,3)31-12-17-18(13-31)21(17)29-23(34)28-9-6-8-25(4,5)32-14-19(20(27)15-32)22(33)30-10-7-16(26)11-30/h16-21H,6-15,26-27H2,1-5H3,(H2,28,29,34)/t16-,17?,18?,19-,20+,21?/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea?
1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea has a molecular weight of 477.70 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-amino-4-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylpentyl]-3-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)urea is sourced from PubChem (CID 126565111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).