(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide

C28H44N6O3 — CID 122177742

IUPAC(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(N)=O)C1)C2(C)C
InChIInChI=1S/C28H44N6O3/c1-27(2)19-11-12-28(27,3)15-22(19)32-25(36)21(13-17-7-5-4-6-8-17)34-26(37)33-20(24(30)35)14-18-9-10-23(29)31-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,31)(H2,30,35)(H,32,36)(H2,33,34,37)/t19?,20-,21+,22?,28?/m0/s1
InChIKeyZFFKLIGSDMVSKR-ZSKJDULESA-N
MW512.70 g/mol
LogP3.03
Rot. Bonds9

About (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide

(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide (PubChem CID 122177742) has the molecular formula C28H44N6O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
PubChem CID122177742
Molecular FormulaC28H44N6O3
Molecular Weight512.70 g/mol
Exact Mass512.35
IUPAC Name(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(N)=O)C1)C2(C)C
InChIInChI=1S/C28H44N6O3/c1-27(2)19-11-12-28(27,3)15-22(19)32-25(36)21(13-17-7-5-4-6-8-17)34-26(37)33-20(24(30)35)14-18-9-10-23(29)31-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,31)(H2,30,35)(H,32,36)(H2,33,34,37)/t19?,20-,21+,22?,28?/m0/s1
InChIKeyZFFKLIGSDMVSKR-ZSKJDULESA-N
XLogP3.03
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide 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 (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The IUPAC name of (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide (CID 122177742) is (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide.
What is the SMILES notation for (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The canonical SMILES for (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide is CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(N)=O)C1)C2(C)C.
What is the InChIKey of (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The InChIKey is ZFFKLIGSDMVSKR-ZSKJDULESA-N. The full InChI is InChI=1S/C28H44N6O3/c1-27(2)19-11-12-28(27,3)15-22(19)32-25(36)21(13-17-7-5-4-6-8-17)34-26(37)33-20(24(30)35)14-18-9-10-23(29)31-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,31)(H2,30,35)(H,32,36)(H2,33,34,37)/t19?,20-,21+,22?,28?/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
(2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide has a molecular weight of 512.70 g/mol, XLogP of 3.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-amino-3-(6-amino-3-pyridinyl)-1-oxopropan-2-yl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide is sourced from PubChem (CID 122177742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).