(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide

C49H61N11O6 — CID 44576249

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C49H61N11O6/c1-28(2)18-39(44(51)61)56-46(63)40(19-29(3)4)58-49(66)43(22-32-25-54-38-17-11-9-15-35(32)38)60-47(64)41(20-30-12-6-5-7-13-30)59-48(65)42(21-31-24-53-37-16-10-8-14-34(31)37)57-45(62)36(50)23-33-26-52-27-55-33/h5-17,24-29,36,39-43,53-54H,18-23,50H2,1-4H3,(H2,51,61)(H,52,55)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t36-,39-,40-,41-,42+,43+/m0/s1
InChIKeyRGMLIBBPSJGIRX-XLAQBFAFSA-N
MW900.10 g/mol
LogP2.97
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide (PubChem CID 44576249) has the molecular formula C49H61N11O6 and a molecular weight of 900.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
PubChem CID44576249
Molecular FormulaC49H61N11O6
Molecular Weight900.10 g/mol
Exact Mass899.48
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C49H61N11O6/c1-28(2)18-39(44(51)61)56-46(63)40(19-29(3)4)58-49(66)43(22-32-25-54-38-17-11-9-15-35(32)38)60-47(64)41(20-30-12-6-5-7-13-30)59-48(65)42(21-31-24-53-37-16-10-8-14-34(31)37)57-45(62)36(50)23-33-26-52-27-55-33/h5-17,24-29,36,39-43,53-54H,18-23,50H2,1-4H3,(H2,51,61)(H,52,55)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t36-,39-,40-,41-,42+,43+/m0/s1
InChIKeyRGMLIBBPSJGIRX-XLAQBFAFSA-N
XLogP2.97
TPSA274.87 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.10
LogP ≤ 52.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide (CID 44576249) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?
The InChIKey is RGMLIBBPSJGIRX-XLAQBFAFSA-N. The full InChI is InChI=1S/C49H61N11O6/c1-28(2)18-39(44(51)61)56-46(63)40(19-29(3)4)58-49(66)43(22-32-25-54-38-17-11-9-15-35(32)38)60-47(64)41(20-30-12-6-5-7-13-30)59-48(65)42(21-31-24-53-37-16-10-8-14-34(31)37)57-45(62)36(50)23-33-26-52-27-55-33/h5-17,24-29,36,39-43,53-54H,18-23,50H2,1-4H3,(H2,51,61)(H,52,55)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t36-,39-,40-,41-,42+,43+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide has a molecular weight of 900.10 g/mol, XLogP of 2.97, 23 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 44576249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).