5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide

C44H48ClN9O6 — CID 122661598

IUPAC5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide
SMILESNCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C44H48ClN9O6/c45-30-10-8-26(9-11-30)19-37(54-44(60)39(51-40(56)7-3-4-16-46)22-29-25-50-35-13-12-31(55)23-33(29)35)43(59)53-38(20-27-14-17-48-18-15-27)42(58)52-36(41(47)57)21-28-24-49-34-6-2-1-5-32(28)34/h1-2,5-6,8-15,17-18,23-25,36-39,49-50,55H,3-4,7,16,19-22,46H2,(H2,47,57)(H,51,56)(H,52,58)(H,53,59)(H,54,60)/t36-,37+,38+,39+/m1/s1
InChIKeyUSBIWIMNPNOFHE-QRIZJJBVSA-N
MW834.38 g/mol
LogP3.23
Rot. Bonds20

About 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide

5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide (PubChem CID 122661598) has the molecular formula C44H48ClN9O6 and a molecular weight of 834.38 g/mol. Its IUPAC name is 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide
PubChem CID122661598
Molecular FormulaC44H48ClN9O6
Molecular Weight834.38 g/mol
Exact Mass833.34
IUPAC Name5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide
SMILESNCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C44H48ClN9O6/c45-30-10-8-26(9-11-30)19-37(54-44(60)39(51-40(56)7-3-4-16-46)22-29-25-50-35-13-12-31(55)23-33(29)35)43(59)53-38(20-27-14-17-48-18-15-27)42(58)52-36(41(47)57)21-28-24-49-34-6-2-1-5-32(28)34/h1-2,5-6,8-15,17-18,23-25,36-39,49-50,55H,3-4,7,16,19-22,46H2,(H2,47,57)(H,51,56)(H,52,58)(H,53,59)(H,54,60)/t36-,37+,38+,39+/m1/s1
InChIKeyUSBIWIMNPNOFHE-QRIZJJBVSA-N
XLogP3.23
TPSA250.21 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.38
LogP ≤ 53.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide (CID 122661598) is 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide is NCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide?
The InChIKey is USBIWIMNPNOFHE-QRIZJJBVSA-N. The full InChI is InChI=1S/C44H48ClN9O6/c45-30-10-8-26(9-11-30)19-37(54-44(60)39(51-40(56)7-3-4-16-46)22-29-25-50-35-13-12-31(55)23-33(29)35)43(59)53-38(20-27-14-17-48-18-15-27)42(58)52-36(41(47)57)21-28-24-49-34-6-2-1-5-32(28)34/h1-2,5-6,8-15,17-18,23-25,36-39,49-50,55H,3-4,7,16,19-22,46H2,(H2,47,57)(H,51,56)(H,52,58)(H,53,59)(H,54,60)/t36-,37+,38+,39+/m1/s1.
What are the key properties of 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide?
5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide has a molecular weight of 834.38 g/mol, XLogP of 3.23, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 122661598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).