2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid

C42H69N9O9S2 — CID 170255847

IUPAC2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCN(C(=O)CN(CC)CCN(CCNCC(=O)O)CC(=O)O)CC2)NC(=O)CCSCc2cccc(n2)CSCCNC1=O
InChIInChI=1S/C42H69N9O9S2/c1-6-30(5)38-40(59)44-15-22-62-28-32-10-8-9-31(45-32)27-61-21-11-34(52)48-42(41(60)46-33(23-29(3)4)39(58)47-38)12-16-51(17-13-42)35(53)25-49(7-2)19-20-50(26-37(56)57)18-14-43-24-36(54)55/h8-10,29-30,33,38,43H,6-7,11-28H2,1-5H3,(H,44,59)(H,46,60)(H,47,58)(H,48,52)(H,54,55)(H,56,57)/t30-,33-,38-/m0/s1
InChIKeyWSTMGQCDBBISNW-VULHUXJZSA-N
MW908.20 g/mol
LogP0.99
Rot. Bonds17

About 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid

2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid (PubChem CID 170255847) has the molecular formula C42H69N9O9S2 and a molecular weight of 908.20 g/mol. Its IUPAC name is 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
PubChem CID170255847
Molecular FormulaC42H69N9O9S2
Molecular Weight908.20 g/mol
Exact Mass907.47
IUPAC Name2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCN(C(=O)CN(CC)CCN(CCNCC(=O)O)CC(=O)O)CC2)NC(=O)CCSCc2cccc(n2)CSCCNC1=O
InChIInChI=1S/C42H69N9O9S2/c1-6-30(5)38-40(59)44-15-22-62-28-32-10-8-9-31(45-32)27-61-21-11-34(52)48-42(41(60)46-33(23-29(3)4)39(58)47-38)12-16-51(17-13-42)35(53)25-49(7-2)19-20-50(26-37(56)57)18-14-43-24-36(54)55/h8-10,29-30,33,38,43H,6-7,11-28H2,1-5H3,(H,44,59)(H,46,60)(H,47,58)(H,48,52)(H,54,55)(H,56,57)/t30-,33-,38-/m0/s1
InChIKeyWSTMGQCDBBISNW-VULHUXJZSA-N
XLogP0.99
TPSA242.71 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.20
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid (CID 170255847) is 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCN(C(=O)CN(CC)CCN(CCNCC(=O)O)CC(=O)O)CC2)NC(=O)CCSCc2cccc(n2)CSCCNC1=O.
What is the InChIKey of 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
The InChIKey is WSTMGQCDBBISNW-VULHUXJZSA-N. The full InChI is InChI=1S/C42H69N9O9S2/c1-6-30(5)38-40(59)44-15-22-62-28-32-10-8-9-31(45-32)27-61-21-11-34(52)48-42(41(60)46-33(23-29(3)4)39(58)47-38)12-16-51(17-13-42)35(53)25-49(7-2)19-20-50(26-37(56)57)18-14-43-24-36(54)55/h8-10,29-30,33,38,43H,6-7,11-28H2,1-5H3,(H,44,59)(H,46,60)(H,47,58)(H,48,52)(H,54,55)(H,56,57)/t30-,33-,38-/m0/s1.
What are the key properties of 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid?
2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid has a molecular weight of 908.20 g/mol, XLogP of 0.99, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[(8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-1'-yl]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid is sourced from PubChem (CID 170255847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).