(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide

C23H36N6O7 — CID 127027808

IUPAC(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIInChI=1S/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/m0/s1
InChIKeyKEGNHRHLBGEVRZ-GGXPGOJBSA-N
MW508.58 g/mol
LogP-1.60
Rot. Bonds6

About (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide

(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide (PubChem CID 127027808) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide.

Molecular Properties

Compound Name(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
PubChem CID127027808
Molecular FormulaC23H36N6O7
Molecular Weight508.58 g/mol
Exact Mass508.26
IUPAC Name(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIInChI=1S/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/m0/s1
InChIKeyKEGNHRHLBGEVRZ-GGXPGOJBSA-N
XLogP-1.60
TPSA177.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide?
The IUPAC name of (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide (CID 127027808) is (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide.
What is the SMILES notation for (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide?
The canonical SMILES for (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide is CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O.
What is the InChIKey of (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide?
The InChIKey is KEGNHRHLBGEVRZ-GGXPGOJBSA-N. The full InChI is InChI=1S/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/m0/s1.
What are the key properties of (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide?
(3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide has a molecular weight of 508.58 g/mol, XLogP of -1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S)-N-[4-(hydroxyamino)-4-oxobutyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide is sourced from PubChem (CID 127027808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).