2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C45H74N10O15S — CID 71574453

IUPAC2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C45H74N10O15S/c46-45(47)50-14-6-10-33-41(61)51-31-39(58)52-36(30-40(59)60)44(64)55-35(29-32-7-2-1-3-8-32)43(63)54-34(42(62)53-33)9-4-5-13-48-37(56)11-16-65-18-20-67-22-24-69-26-27-70-25-23-68-21-19-66-17-15-49-38(57)12-28-71/h1-3,7-8,33-36,71H,4-6,9-31H2,(H,48,56)(H,49,57)(H,51,61)(H,52,58)(H,53,62)(H,54,63)(H,55,64)(H,59,60)(H4,46,47,50)/t33-,34-,35+,36-/m0/s1
InChIKeyDXJCUJULHJKASH-KFIZHRIMSA-N
MW1027.21 g/mol
LogP-2.96
Rot. Bonds36

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 71574453) has the molecular formula C45H74N10O15S and a molecular weight of 1027.21 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID71574453
Molecular FormulaC45H74N10O15S
Molecular Weight1027.21 g/mol
Exact Mass1026.51
IUPAC Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C45H74N10O15S/c46-45(47)50-14-6-10-33-41(61)51-31-39(58)52-36(30-40(59)60)44(64)55-35(29-32-7-2-1-3-8-32)43(63)54-34(42(62)53-33)9-4-5-13-48-37(56)11-16-65-18-20-67-22-24-69-26-27-70-25-23-68-21-19-66-17-15-49-38(57)12-28-71/h1-3,7-8,33-36,71H,4-6,9-31H2,(H,48,56)(H,49,57)(H,51,61)(H,52,58)(H,53,62)(H,54,63)(H,55,64)(H,59,60)(H4,46,47,50)/t33-,34-,35+,36-/m0/s1
InChIKeyDXJCUJULHJKASH-KFIZHRIMSA-N
XLogP-2.96
TPSA360.78 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.21
LogP ≤ 5-2.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
CID 143644799
2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161405331
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10919651
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
N-[2-[2-[7-[(5S,11R,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]-2-oxoheptoxy]ethoxy]ethyl]-2-(2-propoxyethoxy)acetamide
CID 160910405
tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
CID 59248182
5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 102486241
2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 129274126
2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59248153
2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 163476548
2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161465096

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 71574453) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is DXJCUJULHJKASH-KFIZHRIMSA-N. The full InChI is InChI=1S/C45H74N10O15S/c46-45(47)50-14-6-10-33-41(61)51-31-39(58)52-36(30-40(59)60)44(64)55-35(29-32-7-2-1-3-8-32)43(63)54-34(42(62)53-33)9-4-5-13-48-37(56)11-16-65-18-20-67-22-24-69-26-27-70-25-23-68-21-19-66-17-15-49-38(57)12-28-71/h1-3,7-8,33-36,71H,4-6,9-31H2,(H,48,56)(H,49,57)(H,51,61)(H,52,58)(H,53,62)(H,54,63)(H,55,64)(H,59,60)(H4,46,47,50)/t33-,34-,35+,36-/m0/s1.
What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1027.21 g/mol, XLogP of -2.96, 36 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 71574453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).