CID 67333595

C27H34BN4O9 — CID 67333595

IUPAC—
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O
InChIInChI=1S/C27H32N4O7.BH2O2/c1-18(24(33)30-21(26(35)36)15-19-9-4-2-5-10-19)29-25(34)22-13-8-14-31(22)23(32)16-28-27(37)38-17-20-11-6-3-7-12-20;2-1-3/h2-7,9-12,18,21-22H,8,13-17H2,1H3,(H,28,37)(H,29,34)(H,30,33)(H,35,36);2-3H/t18-,21-,22-;/m0./s1
InChIKeyWHBDEARPNRMKIS-OVXWWNFRSA-N
MW569.40 g/mol
LogP-0.27
Rot. Bonds11

About CID 67333595

CID 67333595 (PubChem CID 67333595) has the molecular formula C27H34BN4O9 and a molecular weight of 569.40 g/mol.

Molecular Properties

Compound NameCID 67333595
PubChem CID67333595
Molecular FormulaC27H34BN4O9
Molecular Weight569.40 g/mol
Exact Mass569.24
IUPAC Name—
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O
InChIInChI=1S/C27H32N4O7.BH2O2/c1-18(24(33)30-21(26(35)36)15-19-9-4-2-5-10-19)29-25(34)22-13-8-14-31(22)23(32)16-28-27(37)38-17-20-11-6-3-7-12-20;2-1-3/h2-7,9-12,18,21-22H,8,13-17H2,1H3,(H,28,37)(H,29,34)(H,30,33)(H,35,36);2-3H/t18-,21-,22-;/m0./s1
InChIKeyWHBDEARPNRMKIS-OVXWWNFRSA-N
XLogP-0.27
TPSA194.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 67333591
CID 67333591
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 102092572
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659

Frequently Asked Questions

What is the IUPAC name of CID 67333595?
The IUPAC name of CID 67333595 (CID 67333595) is not available.
What is the SMILES notation for CID 67333595?
The canonical SMILES for CID 67333595 is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O.
What is the InChIKey of CID 67333595?
The InChIKey is WHBDEARPNRMKIS-OVXWWNFRSA-N. The full InChI is InChI=1S/C27H32N4O7.BH2O2/c1-18(24(33)30-21(26(35)36)15-19-9-4-2-5-10-19)29-25(34)22-13-8-14-31(22)23(32)16-28-27(37)38-17-20-11-6-3-7-12-20;2-1-3/h2-7,9-12,18,21-22H,8,13-17H2,1H3,(H,28,37)(H,29,34)(H,30,33)(H,35,36);2-3H/t18-,21-,22-;/m0./s1.
What are the key properties of CID 67333595?
CID 67333595 has a molecular weight of 569.40 g/mol, XLogP of -0.27, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67333595 is sourced from PubChem (CID 67333595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).