(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid

C28H27Cl2N7O7 — CID 118187654

IUPAC(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1nc3ccccc3o1)C2)C(=O)O)N1C[C@H](O)C[C@H](O)C1
InChIInChI=1S/C28H27Cl2N7O7/c29-18-7-14-10-36(26(41)25-35-19-3-1-2-4-21(19)44-25)6-5-17(14)23(30)22(18)24(40)34-20(27(42)43)9-32-28(33-13-31)37-11-15(38)8-16(39)12-37/h1-4,7,15-16,20,38-39H,5-6,8-12H2,(H,32,33)(H,34,40)(H,42,43)/t15-,16+,20-/m0/s1
InChIKeyNCDDSXNSORHHEG-YRNRMSPPSA-N
MW644.47 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid

(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid (PubChem CID 118187654) has the molecular formula C28H27Cl2N7O7 and a molecular weight of 644.47 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid
PubChem CID118187654
Molecular FormulaC28H27Cl2N7O7
Molecular Weight644.47 g/mol
Exact Mass643.13
IUPAC Name(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1nc3ccccc3o1)C2)C(=O)O)N1C[C@H](O)C[C@H](O)C1
InChIInChI=1S/C28H27Cl2N7O7/c29-18-7-14-10-36(26(41)25-35-19-3-1-2-4-21(19)44-25)6-5-17(14)23(30)22(18)24(40)34-20(27(42)43)9-32-28(33-13-31)37-11-15(38)8-16(39)12-37/h1-4,7,15-16,20,38-39H,5-6,8-12H2,(H,32,33)(H,34,40)(H,42,43)/t15-,16+,20-/m0/s1
InChIKeyNCDDSXNSORHHEG-YRNRMSPPSA-N
XLogP1.37
TPSA204.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.47
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid (CID 118187654) is (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1nc3ccccc3o1)C2)C(=O)O)N1C[C@H](O)C[C@H](O)C1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid?
The InChIKey is NCDDSXNSORHHEG-YRNRMSPPSA-N. The full InChI is InChI=1S/C28H27Cl2N7O7/c29-18-7-14-10-36(26(41)25-35-19-3-1-2-4-21(19)44-25)6-5-17(14)23(30)22(18)24(40)34-20(27(42)43)9-32-28(33-13-31)37-11-15(38)8-16(39)12-37/h1-4,7,15-16,20,38-39H,5-6,8-12H2,(H,32,33)(H,34,40)(H,42,43)/t15-,16+,20-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid?
(2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid has a molecular weight of 644.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzoxazole-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S,5R)-3,5-dihydroxypiperidin-1-yl]methylidene]amino]propanoic acid is sourced from PubChem (CID 118187654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).