(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide

C33H51Cl2N7O5S — CID 121360552

IUPAC(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CSc2cc(Cl)cc(Cl)c2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O
InChIInChI=1S/C33H51Cl2N7O5S/c1-19(2)13-24-29(44)37-17-27(43)38-23(9-6-7-11-36)30(45)40-25(18-48-22-15-20(34)14-21(35)16-22)28(32(47)41-33(3,4)5)42-12-8-10-26(42)31(46)39-24/h14-16,19,23-26,28H,6-13,17-18,36H2,1-5H3,(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26-,28-/m0/s1
InChIKeyDKTLIBKALAXMPQ-ZPLZDBFASA-N
MW728.79 g/mol
LogP2.59
Rot. Bonds10

About (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide

(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide (PubChem CID 121360552) has the molecular formula C33H51Cl2N7O5S and a molecular weight of 728.79 g/mol. Its IUPAC name is (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide
PubChem CID121360552
Molecular FormulaC33H51Cl2N7O5S
Molecular Weight728.79 g/mol
Exact Mass727.30
IUPAC Name(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CSc2cc(Cl)cc(Cl)c2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O
InChIInChI=1S/C33H51Cl2N7O5S/c1-19(2)13-24-29(44)37-17-27(43)38-23(9-6-7-11-36)30(45)40-25(18-48-22-15-20(34)14-21(35)16-22)28(32(47)41-33(3,4)5)42-12-8-10-26(42)31(46)39-24/h14-16,19,23-26,28H,6-13,17-18,36H2,1-5H3,(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26-,28-/m0/s1
InChIKeyDKTLIBKALAXMPQ-ZPLZDBFASA-N
XLogP2.59
TPSA174.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide?
The IUPAC name of (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide (CID 121360552) is (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide.
What is the SMILES notation for (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide?
The canonical SMILES for (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide is CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CSc2cc(Cl)cc(Cl)c2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O.
What is the InChIKey of (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide?
The InChIKey is DKTLIBKALAXMPQ-ZPLZDBFASA-N. The full InChI is InChI=1S/C33H51Cl2N7O5S/c1-19(2)13-24-29(44)37-17-27(43)38-23(9-6-7-11-36)30(45)40-25(18-48-22-15-20(34)14-21(35)16-22)28(32(47)41-33(3,4)5)42-12-8-10-26(42)31(46)39-24/h14-16,19,23-26,28H,6-13,17-18,36H2,1-5H3,(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,25-,26-,28-/m0/s1.
What are the key properties of (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide?
(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide has a molecular weight of 728.79 g/mol, XLogP of 2.59, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide is sourced from PubChem (CID 121360552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).