(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide

C44H49ClN8O6 — CID 134490438

IUPAC(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide
SMILESCOc1ccc2c(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](CCc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c[nH]c2c1
InChIInChI=1S/C44H49ClN8O6/c1-59-33-10-11-34-30(26-50-38(34)24-33)16-20-48-42(56)39(22-28-14-18-47-19-15-28)52-44(58)40(21-27-4-7-31(45)8-5-27)53-43(57)37(51-41(55)3-2-17-46)12-6-29-25-49-36-13-9-32(54)23-35(29)36/h4-5,7-11,13-15,18-19,23-26,37,39-40,49-50,54H,2-3,6,12,16-17,20-22,46H2,1H3,(H,48,56)(H,51,55)(H,52,58)(H,53,57)/t37-,39-,40-/m0/s1
InChIKeyRMXIRQUJJYMKFO-NJDVZMDPSA-N
MW821.38 g/mol
LogP4.38
Rot. Bonds20

About (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide

(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide (PubChem CID 134490438) has the molecular formula C44H49ClN8O6 and a molecular weight of 821.38 g/mol. Its IUPAC name is (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide
PubChem CID134490438
Molecular FormulaC44H49ClN8O6
Molecular Weight821.38 g/mol
Exact Mass820.35
IUPAC Name(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide
SMILESCOc1ccc2c(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](CCc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c[nH]c2c1
InChIInChI=1S/C44H49ClN8O6/c1-59-33-10-11-34-30(26-50-38(34)24-33)16-20-48-42(56)39(22-28-14-18-47-19-15-28)52-44(58)40(21-27-4-7-31(45)8-5-27)53-43(57)37(51-41(55)3-2-17-46)12-6-29-25-49-36-13-9-32(54)23-35(29)36/h4-5,7-11,13-15,18-19,23-26,37,39-40,49-50,54H,2-3,6,12,16-17,20-22,46H2,1H3,(H,48,56)(H,51,55)(H,52,58)(H,53,57)/t37-,39-,40-/m0/s1
InChIKeyRMXIRQUJJYMKFO-NJDVZMDPSA-N
XLogP4.38
TPSA216.35 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.38
LogP ≤ 54.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide with MolForge

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Related Compounds

4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661600
4-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]butanamide
CID 122661596
(2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine
CID 145181526
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
CID 23619193
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
methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate
CID 145181532
(2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide
CID 164611941
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioate
CID 23619192
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1H-indol-3-yl)butanamide
CID 68854198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide?
The IUPAC name of (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide (CID 134490438) is (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide?
The canonical SMILES for (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide is COc1ccc2c(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](CCc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c[nH]c2c1.
What is the InChIKey of (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide?
The InChIKey is RMXIRQUJJYMKFO-NJDVZMDPSA-N. The full InChI is InChI=1S/C44H49ClN8O6/c1-59-33-10-11-34-30(26-50-38(34)24-33)16-20-48-42(56)39(22-28-14-18-47-19-15-28)52-44(58)40(21-27-4-7-31(45)8-5-27)53-43(57)37(51-41(55)3-2-17-46)12-6-29-25-49-36-13-9-32(54)23-35(29)36/h4-5,7-11,13-15,18-19,23-26,37,39-40,49-50,54H,2-3,6,12,16-17,20-22,46H2,1H3,(H,48,56)(H,51,55)(H,52,58)(H,53,57)/t37-,39-,40-/m0/s1.
What are the key properties of (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide?
(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide has a molecular weight of 821.38 g/mol, XLogP of 4.38, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide is sourced from PubChem (CID 134490438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).