(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid

C34H51N9O14 — CID 102020538

IUPAC(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H51N9O14/c1-16(35-24(44)14-42(55)31(51)20(5)39-27(47)18(3)40-33(54)57-34(7,8)9)28(48)41-23-13-11-10-12-22(23)29(49)37-17(2)26(46)38-19(4)30(50)43(56)15-25(45)36-21(6)32(52)53/h10-13,16-21,55-56H,14-15H2,1-9H3,(H,35,44)(H,36,45)(H,37,49)(H,38,46)(H,39,47)(H,40,54)(H,41,48)(H,52,53)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyJJBQNNWNUUDQSA-PXQJOHHUSA-N
MW809.83 g/mol
LogP-1.80
Rot. Bonds18

About (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 102020538) has the molecular formula C34H51N9O14 and a molecular weight of 809.83 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
PubChem CID102020538
Molecular FormulaC34H51N9O14
Molecular Weight809.83 g/mol
Exact Mass809.36
IUPAC Name(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H51N9O14/c1-16(35-24(44)14-42(55)31(51)20(5)39-27(47)18(3)40-33(54)57-34(7,8)9)28(48)41-23-13-11-10-12-22(23)29(49)37-17(2)26(46)38-19(4)30(50)43(56)15-25(45)36-21(6)32(52)53/h10-13,16-21,55-56H,14-15H2,1-9H3,(H,35,44)(H,36,45)(H,37,49)(H,38,46)(H,39,47)(H,40,54)(H,41,48)(H,52,53)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyJJBQNNWNUUDQSA-PXQJOHHUSA-N
XLogP-1.80
TPSA331.31 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.83
LogP ≤ 5-1.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

CID 123183364
CID 123183364
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
CID 57223733
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 110428354
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (CID 102020538) is (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is C[C@H](NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)CN(O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is JJBQNNWNUUDQSA-PXQJOHHUSA-N. The full InChI is InChI=1S/C34H51N9O14/c1-16(35-24(44)14-42(55)31(51)20(5)39-27(47)18(3)40-33(54)57-34(7,8)9)28(48)41-23-13-11-10-12-22(23)29(49)37-17(2)26(46)38-19(4)30(50)43(56)15-25(45)36-21(6)32(52)53/h10-13,16-21,55-56H,14-15H2,1-9H3,(H,35,44)(H,36,45)(H,37,49)(H,38,46)(H,39,47)(H,40,54)(H,41,48)(H,52,53)/t16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 809.83 g/mol, XLogP of -1.80, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 102020538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).