N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide

C52H64N12O5 — CID 170612892

About N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide

N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide (PubChem CID 170612892) has the molecular formula C52H64N12O5 and a molecular weight of 937.16 g/mol. Its IUPAC name is N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 170612892
• Molecular Formula: C52H64N12O5
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.51
• IUPAC Name: N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)nc4)CC3)CC2)C(C)(C)CCN)cc1
• InChI: InChI=1S/C52H64N12O5/c1-5-33-10-12-34(13-11-33)28-54-48(67)43-26-38(65)31-64(43)49(68)46(52(3,4)19-20-53)58-51(69)62-23-16-37(17-24-62)61-21-14-35(15-22-61)36-29-55-50(56-30-36)63-25-18-41-45(32(63)2)40-27-42(59-60-47(40)57-41)39-8-6-7-9-44(39)66/h1,6-13,27,29-30,32,35,37-38,43,46,65-66H,14-26,28,31,53H2,2-4H3,(H,54,67)(H,57,60)(H,58,69)/t32-,38-,43+,46+/m1/s1
• InChIKey: XVTXEGDWTGVVNE-HEUOBTLESA-N
• XLogP: 4.60
• TPSA: 222.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide (CID 170612892) is N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)nc4)CC3)CC2)C(C)(C)CCN)cc1.

What is the InChIKey of N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The InChIKey is XVTXEGDWTGVVNE-HEUOBTLESA-N. The full InChI is InChI=1S/C52H64N12O5/c1-5-33-10-12-34(13-11-33)28-54-48(67)43-26-38(65)31-64(43)49(68)46(52(3,4)19-20-53)58-51(69)62-23-16-37(17-24-62)61-21-14-35(15-22-61)36-29-55-50(56-30-36)63-25-18-41-45(32(63)2)40-27-42(59-60-47(40)57-41)39-8-6-7-9-44(39)66/h1,6-13,27,29-30,32,35,37-38,43,46,65-66H,14-26,28,31,53H2,2-4H3,(H,54,67)(H,57,60)(H,58,69)/t32-,38-,43+,46+/m1/s1.

What are the key properties of N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide has a molecular weight of 937.16 g/mol, XLogP of 4.60, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-amino-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 170612892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).