trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

C43H44ClFN8O5 — CID 145181518

About trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 145181518) has the molecular formula C43H44ClFN8O5 and a molecular weight of 807.33 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 145181518
• Molecular Formula: C43H44ClFN8O5
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.31
• IUPAC Name: trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
• SMILES: NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)NCCc2c[nH]c3ccc(F)cc23)C[C@H]1c1ccncc1
• InChI: InChI=1S/C43H44ClFN8O5/c44-29-5-3-25(4-6-29)18-37(52-40(56)38(51-39(55)2-1-14-46)19-28-24-50-36-10-8-31(54)21-33(28)36)41(57)53-43(22-34(43)26-11-15-47-16-12-26)42(58)48-17-13-27-23-49-35-9-7-30(45)20-32(27)35/h3-12,15-16,20-21,23-24,34,37-38,49-50,54H,1-2,13-14,17-19,22,46H2,(H,48,58)(H,51,55)(H,52,56)(H,53,57)/t34-,37-,38-,43+/m0/s1
• InChIKey: LRJHCNYWBDPFKD-RTGGDVGQSA-N
• XLogP: 4.44
• TPSA: 207.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (CID 145181518) is trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)NCCc2c[nH]c3ccc(F)cc23)C[C@H]1c1ccncc1.

What is the InChIKey of trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?

The InChIKey is LRJHCNYWBDPFKD-RTGGDVGQSA-N. The full InChI is InChI=1S/C43H44ClFN8O5/c44-29-5-3-25(4-6-29)18-37(52-40(56)38(51-39(55)2-1-14-46)19-28-24-50-36-10-8-31(54)21-33(28)36)41(57)53-43(22-34(43)26-11-15-47-16-12-26)42(58)48-17-13-27-23-49-35-9-7-30(45)20-32(27)35/h3-12,15-16,20-21,23-24,34,37-38,49-50,54H,1-2,13-14,17-19,22,46H2,(H,48,58)(H,51,55)(H,52,56)(H,53,57)/t34-,37-,38-,43+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 807.33 g/mol, XLogP of 4.44, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 145181518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).