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

C45H48ClN9O6 — CID 145181520

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

trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 145181520) has the molecular formula C45H48ClN9O6 and a molecular weight of 846.39 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 145181520
• Molecular Formula: C45H48ClN9O6
• Molecular Weight: 846.39 g/mol
• Exact Mass: 845.34
• IUPAC Name: trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide
• SMILES: NCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H]1c1ccncc1
• InChI: InChI=1S/C45H48ClN9O6/c46-30-10-8-26(9-11-30)19-38(53-42(59)39(52-40(57)7-3-4-16-47)21-29-25-51-36-13-12-31(56)22-33(29)36)43(60)55-45(23-34(45)27-14-17-49-18-15-27)44(61)54-37(41(48)58)20-28-24-50-35-6-2-1-5-32(28)35/h1-2,5-6,8-15,17-18,22,24-25,34,37-39,50-51,56H,3-4,7,16,19-21,23,47H2,(H2,48,58)(H,52,57)(H,53,59)(H,54,61)(H,55,60)/t34-,37+,38-,39-,45+/m0/s1
• InChIKey: KPZSJJRBHHVNOR-WHHGEIMMSA-N
• XLogP: 3.54
• TPSA: 250.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.39
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide (CID 145181520) is trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide is NCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H]1c1ccncc1.

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

The InChIKey is KPZSJJRBHHVNOR-WHHGEIMMSA-N. The full InChI is InChI=1S/C45H48ClN9O6/c46-30-10-8-26(9-11-30)19-38(53-42(59)39(52-40(57)7-3-4-16-47)21-29-25-51-36-13-12-31(56)22-33(29)36)43(60)55-45(23-34(45)27-14-17-49-18-15-27)44(61)54-37(41(48)58)20-28-24-50-35-6-2-1-5-32(28)35/h1-2,5-6,8-15,17-18,22,24-25,34,37-39,50-51,56H,3-4,7,16,19-21,23,47H2,(H2,48,58)(H,52,57)(H,53,59)(H,54,61)(H,55,60)/t34-,37+,38-,39-,45+/m0/s1.

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

trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 846.39 g/mol, XLogP of 3.54, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 145181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).