(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide

C32H43N9O7 — CID 10963392

IUPAC(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc(NC(=O)CNC(=O)C3CCNCC3)ccc2NCc2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C32H43N9O7/c33-10-2-1-3-24-31(47)40-25-13-19(28(34)44)4-5-20(25)15-36-23-7-6-21(14-22(23)30(46)41-26(17-42)32(48)39-24)38-27(43)16-37-29(45)18-8-11-35-12-9-18/h4-7,13-14,18,24,26,35-36,42H,1-3,8-12,15-17,33H2,(H2,34,44)(H,37,45)(H,38,43)(H,39,48)(H,40,47)(H,41,46)/t24-,26-/m0/s1
InChIKeyMYIXUTLDXHXEHS-AHWVRZQESA-N
MW665.75 g/mol
LogP-0.89
Rot. Bonds10

About (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide

(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide (PubChem CID 10963392) has the molecular formula C32H43N9O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide.

Molecular Properties

Compound Name(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide
PubChem CID10963392
Molecular FormulaC32H43N9O7
Molecular Weight665.75 g/mol
Exact Mass665.33
IUPAC Name(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc(NC(=O)CNC(=O)C3CCNCC3)ccc2NCc2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C32H43N9O7/c33-10-2-1-3-24-31(47)40-25-13-19(28(34)44)4-5-20(25)15-36-23-7-6-21(14-22(23)30(46)41-26(17-42)32(48)39-24)38-27(43)16-37-29(45)18-8-11-35-12-9-18/h4-7,13-14,18,24,26,35-36,42H,1-3,8-12,15-17,33H2,(H2,34,44)(H,37,45)(H,38,43)(H,39,48)(H,40,47)(H,41,46)/t24-,26-/m0/s1
InChIKeyMYIXUTLDXHXEHS-AHWVRZQESA-N
XLogP-0.89
TPSA258.90 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 5-0.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide with MolForge

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Related Compounds

(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
(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide
CID 11214122
3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
CID 101025889
N-[2-(3-fluoroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 119308743
3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-methylidene-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
CID 59997561
(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
CID 137457111
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51697219
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CID 160655536
N-(2-anilino-2-oxoethyl)pyrrolidine-3-carboxamide
CID 119738367
N-(4-carbamoyl-2-methylphenyl)piperidine-4-carboxamide
CID 43706641
N-(3-carbamoylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270283
N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide?
The IUPAC name of (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide (CID 10963392) is (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide.
What is the SMILES notation for (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide?
The canonical SMILES for (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide is NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc(NC(=O)CNC(=O)C3CCNCC3)ccc2NCc2ccc(C(N)=O)cc2NC1=O.
What is the InChIKey of (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide?
The InChIKey is MYIXUTLDXHXEHS-AHWVRZQESA-N. The full InChI is InChI=1S/C32H43N9O7/c33-10-2-1-3-24-31(47)40-25-13-19(28(34)44)4-5-20(25)15-36-23-7-6-21(14-22(23)30(46)41-26(17-42)32(48)39-24)38-27(43)16-37-29(45)18-8-11-35-12-9-18/h4-7,13-14,18,24,26,35-36,42H,1-3,8-12,15-17,33H2,(H2,34,44)(H,37,45)(H,38,43)(H,39,48)(H,40,47)(H,41,46)/t24-,26-/m0/s1.
What are the key properties of (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide?
(12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide has a molecular weight of 665.75 g/mol, XLogP of -0.89, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S)-12-(4-aminobutyl)-15-(hydroxymethyl)-11,14,17-trioxo-20-[[2-(piperidine-4-carbonylamino)acetyl]amino]-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-7-carboxamide is sourced from PubChem (CID 10963392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).