(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide

C30H47N5O4 — CID 58709644

IUPAC(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CC=O)C(C)C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H47N5O4/c1-20(2)26(16-17-36)35-30(39)14-11-22(4)33-28(37)15-12-24(34-29(38)13-10-21(3)31-5)18-23-19-32-27-9-7-6-8-25(23)27/h6-9,17,19-22,24,26,31-32H,10-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,35,39)/t21-,22-,24+,26+/m0/s1
InChIKeyGWGGIKWBWSAWIT-TVKXAPEFSA-N
MW541.74 g/mol
LogP3.38
Rot. Bonds18

About (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide

(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide (PubChem CID 58709644) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide
PubChem CID58709644
Molecular FormulaC30H47N5O4
Molecular Weight541.74 g/mol
Exact Mass541.36
IUPAC Name(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CC=O)C(C)C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H47N5O4/c1-20(2)26(16-17-36)35-30(39)14-11-22(4)33-28(37)15-12-24(34-29(38)13-10-21(3)31-5)18-23-19-32-27-9-7-6-8-25(23)27/h6-9,17,19-22,24,26,31-32H,10-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,35,39)/t21-,22-,24+,26+/m0/s1
InChIKeyGWGGIKWBWSAWIT-TVKXAPEFSA-N
XLogP3.38
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(butanoylamino)-N-[(2S)-5-[[(2R)-1-(1H-indol-3-yl)-5-[[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]amino]-5-oxopentan-2-yl]-5-methylhexanamide;yttrium
CID 58709652
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
CID 58709641
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole
CID 126465875
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
3-(1H-indol-3-yl)-N-[(2S)-pent-4-en-2-yl]propanamide
CID 97086843
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
N-[(2R)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]butanamide
CID 102399250
(4S)-4-[[(4R)-4-acetamido-5-methylhexanoyl]amino]-8-amino-N-[(2R)-5-[[(3R)-6-[[(4S)-1-[[(2R)-5-[[(4S)-1-[[(3R)-6-amino-2-methyl-6-oxohexan-3-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]amino]-7-(diaminomethylideneamino)-1-oxoheptan-4-yl]amino]-2-methyl-6-oxohexan-3-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]octanamide
CID 11855973

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide?
The IUPAC name of (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide (CID 58709644) is (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide?
The canonical SMILES for (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide is CN[C@@H](C)CCC(=O)N[C@H](CCC(=O)N[C@@H](C)CCC(=O)N[C@H](CC=O)C(C)C)Cc1c[nH]c2ccccc12.
What is the InChIKey of (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide?
The InChIKey is GWGGIKWBWSAWIT-TVKXAPEFSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-20(2)26(16-17-36)35-30(39)14-11-22(4)33-28(37)15-12-24(34-29(38)13-10-21(3)31-5)18-23-19-32-27-9-7-6-8-25(23)27/h6-9,17,19-22,24,26,31-32H,10-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,35,39)/t21-,22-,24+,26+/m0/s1.
What are the key properties of (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide?
(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide has a molecular weight of 541.74 g/mol, XLogP of 3.38, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 58709644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).