(5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide

C33H51N9O7S — CID 11767754

About (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide

(5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide (PubChem CID 11767754) has the molecular formula C33H51N9O7S and a molecular weight of 717.89 g/mol. Its IUPAC name is (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide
• PubChem CID: 11767754
• Molecular Formula: C33H51N9O7S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.36
• IUPAC Name: (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)c2cc(cc(NC(=O)CNC(=O)C3CCNCC3)c2)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C33H51N9O7S/c1-3-19(2)28-33(49)41-24(6-4-5-9-34)32(48)38-16-27(44)40-25(29(35)45)18-50-17-20-12-22(31(47)42-28)14-23(13-20)39-26(43)15-37-30(46)21-7-10-36-11-8-21/h12-14,19,21,24-25,28,36H,3-11,15-18,34H2,1-2H3,(H2,35,45)(H,37,46)(H,38,48)(H,39,43)(H,40,44)(H,41,49)(H,42,47)/t19-,24-,25-,28-/m0/s1
• InChIKey: GKGBRRZCEZIURS-ATJFWCKPSA-N
• XLogP: -1.17
• TPSA: 255.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide?

The IUPAC name of (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide (CID 11767754) is (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide.

What is the SMILES notation for (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide?

The canonical SMILES for (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide is CC[C@H](C)[C@@H]1NC(=O)c2cc(cc(NC(=O)CNC(=O)C3CCNCC3)c2)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide?

The InChIKey is GKGBRRZCEZIURS-ATJFWCKPSA-N. The full InChI is InChI=1S/C33H51N9O7S/c1-3-19(2)28-33(49)41-24(6-4-5-9-34)32(48)38-16-27(44)40-25(29(35)45)18-50-17-20-12-22(31(47)42-28)14-23(13-20)39-26(43)15-37-30(46)21-7-10-36-11-8-21/h12-14,19,21,24-25,28,36H,3-11,15-18,34H2,1-2H3,(H2,35,45)(H,37,46)(H,38,48)(H,39,43)(H,40,44)(H,41,49)(H,42,47)/t19-,24-,25-,28-/m0/s1.

What are the key properties of (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide?

(5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide has a molecular weight of 717.89 g/mol, XLogP of -1.17, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,14S)-11-(4-aminobutyl)-14-[(2S)-butan-2-yl]-7,10,13,16-tetraoxo-19-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12,15-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-triene-5-carboxamide is sourced from PubChem (CID 11767754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).