(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride

C55H69ClN8O8 — CID 158161926

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.Cl.O=C(NC1CN[C@H](COCc2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H38N4O5.C25H30N4O3.ClH/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;30-24(27-19-14-20(26-15-19)17-31-16-18-8-2-1-3-9-18)22-11-6-7-13-29(22)25-28-21-10-4-5-12-23(21)32-25;/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-5,8-10,12,19-20,22,26H,6-7,11,13-17H2,(H,27,30);1H/t22?,23-,25-;19?,20-,22-;/m00./s1
InChIKeyLTXVVGUNZQFBOB-GSQZBVLASA-N
MW1005.66 g/mol
LogP8.57
Rot. Bonds14

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 158161926) has the molecular formula C55H69ClN8O8 and a molecular weight of 1005.66 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
PubChem CID158161926
Molecular FormulaC55H69ClN8O8
Molecular Weight1005.66 g/mol
Exact Mass1004.49
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.Cl.O=C(NC1CN[C@H](COCc2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C30H38N4O5.C25H30N4O3.ClH/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;30-24(27-19-14-20(26-15-19)17-31-16-18-8-2-1-3-9-18)22-11-6-7-13-29(22)25-28-21-10-4-5-12-23(21)32-25;/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-5,8-10,12,19-20,22,26H,6-7,11,13-17H2,(H,27,30);1H/t22?,23-,25-;19?,20-,22-;/m00./s1
InChIKeyLTXVVGUNZQFBOB-GSQZBVLASA-N
XLogP8.57
TPSA176.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.66
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride (CID 158161926) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.Cl.O=C(NC1CN[C@H](COCc2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is LTXVVGUNZQFBOB-GSQZBVLASA-N. The full InChI is InChI=1S/C30H38N4O5.C25H30N4O3.ClH/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;30-24(27-19-14-20(26-15-19)17-31-16-18-8-2-1-3-9-18)22-11-6-7-13-29(22)25-28-21-10-4-5-12-23(21)32-25;/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-5,8-10,12,19-20,22,26H,6-7,11,13-17H2,(H,27,30);1H/t22?,23-,25-;19?,20-,22-;/m00./s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 1005.66 g/mol, XLogP of 8.57, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158161926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).