(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C48H46Cl2N6O7 — CID 11388884

IUPAC(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C48H46Cl2N6O7/c49-38-19-18-29(21-39(38)50)20-31(54-47(61)42(22-28-10-2-1-3-11-28)55-45(59)40(51)23-30-25-52-41-17-9-8-12-32(30)41)26-53-46(60)43(24-44(57)58)56-48(62)63-27-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37/h1-19,21,25,31,37,40,42-43,52H,20,22-24,26-27,51H2,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H,57,58)/t31-,40+,42+,43-/m1/s1
InChIKeyAULHBRVPNUMXDN-CIZCGMCXSA-N
MW889.84 g/mol
LogP6.30
Rot. Bonds18

About (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 11388884) has the molecular formula C48H46Cl2N6O7 and a molecular weight of 889.84 g/mol. Its IUPAC name is (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID11388884
Molecular FormulaC48H46Cl2N6O7
Molecular Weight889.84 g/mol
Exact Mass888.28
IUPAC Name(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C48H46Cl2N6O7/c49-38-19-18-29(21-39(38)50)20-31(54-47(61)42(22-28-10-2-1-3-11-28)55-45(59)40(51)23-30-25-52-41-17-9-8-12-32(30)41)26-53-46(60)43(24-44(57)58)56-48(62)63-27-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37/h1-19,21,25,31,37,40,42-43,52H,20,22-24,26-27,51H2,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H,57,58)/t31-,40+,42+,43-/m1/s1
InChIKeyAULHBRVPNUMXDN-CIZCGMCXSA-N
XLogP6.30
TPSA204.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.84
LogP ≤ 56.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate
CID 11763458
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18231719
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 19944916
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 46194736
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19943213
benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
CID 10984657
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944311
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19947329
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10723737
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
CID 2756075

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 11388884) is (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is AULHBRVPNUMXDN-CIZCGMCXSA-N. The full InChI is InChI=1S/C48H46Cl2N6O7/c49-38-19-18-29(21-39(38)50)20-31(54-47(61)42(22-28-10-2-1-3-11-28)55-45(59)40(51)23-30-25-52-41-17-9-8-12-32(30)41)26-53-46(60)43(24-44(57)58)56-48(62)63-27-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37/h1-19,21,25,31,37,40,42-43,52H,20,22-24,26-27,51H2,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H,57,58)/t31-,40+,42+,43-/m1/s1.
What are the key properties of (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
(3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 889.84 g/mol, XLogP of 6.30, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(3,4-dichlorophenyl)propyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 11388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).