(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid

C35H46BrN5O7 — CID 71052425

About (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid

(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid (PubChem CID 71052425) has the molecular formula C35H46BrN5O7 and a molecular weight of 728.69 g/mol. Its IUPAC name is (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
• PubChem CID: 71052425
• Molecular Formula: C35H46BrN5O7
• Molecular Weight: 728.69 g/mol
• Exact Mass: 727.26
• IUPAC Name: (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCCN1C1CCN(C(=O)[C@@H](Cc2ccc(O)c(Br)c2)OC(=O)N2CCC(N3CCC4=CC=CCC4NC3=O)CC2)CC1
• InChI: InChI=1S/C35H46BrN5O7/c36-27-21-23(8-9-30(27)42)22-31(32(43)38-16-11-25(12-17-38)40-15-4-3-7-29(40)33(44)45)48-35(47)39-18-13-26(14-19-39)41-20-10-24-5-1-2-6-28(24)37-34(41)46/h1-2,5,8-9,21,25-26,28-29,31,42H,3-4,6-7,10-20,22H2,(H,37,46)(H,44,45)/t28?,29-,31+/m0/s1
• InChIKey: HYLRVVGSIKRHQM-CBOMQKSFSA-N
• XLogP: 4.27
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid (CID 71052425) is (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C1CCN(C(=O)[C@@H](Cc2ccc(O)c(Br)c2)OC(=O)N2CCC(N3CCC4=CC=CCC4NC3=O)CC2)CC1.

What is the InChIKey of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?

The InChIKey is HYLRVVGSIKRHQM-CBOMQKSFSA-N. The full InChI is InChI=1S/C35H46BrN5O7/c36-27-21-23(8-9-30(27)42)22-31(32(43)38-16-11-25(12-17-38)40-15-4-3-7-29(40)33(44)45)48-35(47)39-18-13-26(14-19-39)41-20-10-24-5-1-2-6-28(24)37-34(41)46/h1-2,5,8-9,21,25-26,28-29,31,42H,3-4,6-7,10-20,22H2,(H,37,46)(H,44,45)/t28?,29-,31+/m0/s1.

What are the key properties of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?

(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid has a molecular weight of 728.69 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 71052425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).