(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C35H52BrN9O11 — CID 54515037

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C35H52BrN9O11/c1-15(25(46)37-16(2)26(47)39-18(4)29(50)43-22(8)33(54)55)38-27(48)17(3)40-30(51)20(6)44-34(56)35(9,10)45-31(52)21(7)41-28(49)19(5)42-32(53)23-11-13-24(36)14-12-23/h11-22H,1-10H3,(H,37,46)(H,38,48)(H,39,47)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,56)(H,45,52)(H,54,55)/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyYLVJRPZYWVZQGH-JOFXYRRGSA-N
MW854.76 g/mol
LogP-1.92
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 54515037) has the molecular formula C35H52BrN9O11 and a molecular weight of 854.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID54515037
Molecular FormulaC35H52BrN9O11
Molecular Weight854.76 g/mol
Exact Mass853.30
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C35H52BrN9O11/c1-15(25(46)37-16(2)26(47)39-18(4)29(50)43-22(8)33(54)55)38-27(48)17(3)40-30(51)20(6)44-34(56)35(9,10)45-31(52)21(7)41-28(49)19(5)42-32(53)23-11-13-24(36)14-12-23/h11-22H,1-10H3,(H,37,46)(H,38,48)(H,39,47)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,56)(H,45,52)(H,54,55)/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyYLVJRPZYWVZQGH-JOFXYRRGSA-N
XLogP-1.92
TPSA299.20 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.76
LogP ≤ 5-1.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 100958411
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 54515037) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is YLVJRPZYWVZQGH-JOFXYRRGSA-N. The full InChI is InChI=1S/C35H52BrN9O11/c1-15(25(46)37-16(2)26(47)39-18(4)29(50)43-22(8)33(54)55)38-27(48)17(3)40-30(51)20(6)44-34(56)35(9,10)45-31(52)21(7)41-28(49)19(5)42-32(53)23-11-13-24(36)14-12-23/h11-22H,1-10H3,(H,37,46)(H,38,48)(H,39,47)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,56)(H,45,52)(H,54,55)/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 854.76 g/mol, XLogP of -1.92, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 54515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).