2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide

C35H46N8O7 — CID 19375322

IUPAC2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(C)O)C(N)=O
InChIInChI=1S/C35H46N8O7/c1-17(2)29(31(37)46)42-32(47)27(14-21-16-39-25-12-8-6-10-23(21)25)41-35(50)30(19(4)45)43-33(48)26(40-34(49)28(36)18(3)44)13-20-15-38-24-11-7-5-9-22(20)24/h5-12,15-19,26-30,38-39,44-45H,13-14,36H2,1-4H3,(H2,37,46)(H,40,49)(H,41,50)(H,42,47)(H,43,48)
InChIKeyKRYWRDAAYXZBMH-UHFFFAOYSA-N
MW690.80 g/mol
LogP-0.40
Rot. Bonds16

About 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide

2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide (PubChem CID 19375322) has the molecular formula C35H46N8O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide
PubChem CID19375322
Molecular FormulaC35H46N8O7
Molecular Weight690.80 g/mol
Exact Mass690.35
IUPAC Name2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(C)O)C(N)=O
InChIInChI=1S/C35H46N8O7/c1-17(2)29(31(37)46)42-32(47)27(14-21-16-39-25-12-8-6-10-23(21)25)41-35(50)30(19(4)45)43-33(48)26(40-34(49)28(36)18(3)44)13-20-15-38-24-11-7-5-9-22(20)24/h5-12,15-19,26-30,38-39,44-45H,13-14,36H2,1-4H3,(H2,37,46)(H,40,49)(H,41,50)(H,42,47)(H,43,48)
InChIKeyKRYWRDAAYXZBMH-UHFFFAOYSA-N
XLogP-0.40
TPSA257.55 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 5-0.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19942008
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19941252
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19941192
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19941994
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19942001
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19942002
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18749449
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19940394
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19940534
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19940935
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19940773
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 19941998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide (CID 19375322) is 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide is CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)C(C)O)C(C)O)C(N)=O.
What is the InChIKey of 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide?
The InChIKey is KRYWRDAAYXZBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O7/c1-17(2)29(31(37)46)42-32(47)27(14-21-16-39-25-12-8-6-10-23(21)25)41-35(50)30(19(4)45)43-33(48)26(40-34(49)28(36)18(3)44)13-20-15-38-24-11-7-5-9-22(20)24/h5-12,15-19,26-30,38-39,44-45H,13-14,36H2,1-4H3,(H2,37,46)(H,40,49)(H,41,50)(H,42,47)(H,43,48).
What are the key properties of 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide?
2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide has a molecular weight of 690.80 g/mol, XLogP of -0.40, 16 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 19375322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).