4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide

C42H44Cl2N8O5 — CID 122661595

IUPAC4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide
SMILESNCCCC(=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)NCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C42H44Cl2N8O5/c43-29-5-3-25(4-6-29)18-37(52-42(57)38(50-39(54)2-1-14-45)20-28-24-49-35-10-8-31(53)22-33(28)35)41(56)51-36(19-26-11-15-46-16-12-26)40(55)47-17-13-27-23-48-34-9-7-30(44)21-32(27)34/h3-12,15-16,21-24,36-38,48-49,53H,1-2,13-14,17-20,45H2,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t36-,37-,38-/m0/s1
InChIKeySBULLAZNEUYWIV-QXUSSCGESA-N
MW811.77 g/mol
LogP4.64
Rot. Bonds18

About 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide (PubChem CID 122661595) has the molecular formula C42H44Cl2N8O5 and a molecular weight of 811.77 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide
PubChem CID122661595
Molecular FormulaC42H44Cl2N8O5
Molecular Weight811.77 g/mol
Exact Mass810.28
IUPAC Name4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide
SMILESNCCCC(=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)NCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C42H44Cl2N8O5/c43-29-5-3-25(4-6-29)18-37(52-42(57)38(50-39(54)2-1-14-45)20-28-24-49-35-10-8-31(53)22-33(28)35)41(56)51-36(19-26-11-15-46-16-12-26)40(55)47-17-13-27-23-48-34-9-7-30(44)21-32(27)34/h3-12,15-16,21-24,36-38,48-49,53H,1-2,13-14,17-20,45H2,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t36-,37-,38-/m0/s1
InChIKeySBULLAZNEUYWIV-QXUSSCGESA-N
XLogP4.64
TPSA207.12 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.77
LogP ≤ 54.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide?
The IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide (CID 122661595) is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide?
The canonical SMILES for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide is NCCCC(=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)NCCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide?
The InChIKey is SBULLAZNEUYWIV-QXUSSCGESA-N. The full InChI is InChI=1S/C42H44Cl2N8O5/c43-29-5-3-25(4-6-29)18-37(52-42(57)38(50-39(54)2-1-14-45)20-28-24-49-35-10-8-31(53)22-33(28)35)41(56)51-36(19-26-11-15-46-16-12-26)40(55)47-17-13-27-23-48-34-9-7-30(44)21-32(27)34/h3-12,15-16,21-24,36-38,48-49,53H,1-2,13-14,17-20,45H2,(H,47,55)(H,50,54)(H,51,56)(H,52,57)/t36-,37-,38-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide?
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide has a molecular weight of 811.77 g/mol, XLogP of 4.64, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-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]butanamide is sourced from PubChem (CID 122661595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).