2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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

C38H55FN12O12 — CID 24990639

IUPAC2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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
SMILESC[C@H](F)C(=O)NCC1OC(C(=O)NCCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)c3cn2nn3)C(O)C(O)C1O
InChIInChI=1S/C38H55FN12O12/c1-19(39)33(58)44-16-26-29(55)30(56)31(57)32(63-26)37(62)42-12-6-5-11-25-36(61)47-21(10-7-13-43-38(40)41)34(59)45-17-27(52)46-23(15-28(53)54)35(60)48-22(24-18-51(25)50-49-24)14-20-8-3-2-4-9-20/h2-4,8-9,18-19,21-23,25-26,29-32,55-57H,5-7,10-17H2,1H3,(H,42,62)(H,44,58)(H,45,59)(H,46,52)(H,47,61)(H,48,60)(H,53,54)(H4,40,41,43)/t19-,21-,22-,23-,25-,26?,29?,30?,31?,32?/m0/s1
InChIKeyMNLPFSITHXXZIK-MYCAMMNXSA-N
MW890.93 g/mol
LogP-4.54
Rot. Bonds17

About 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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

2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 (PubChem CID 24990639) has the molecular formula C38H55FN12O12 and a molecular weight of 890.93 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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.

Molecular Properties

Compound Name2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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
PubChem CID24990639
Molecular FormulaC38H55FN12O12
Molecular Weight890.93 g/mol
Exact Mass890.40
IUPAC Name2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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
SMILESC[C@H](F)C(=O)NCC1OC(C(=O)NCCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)c3cn2nn3)C(O)C(O)C1O
InChIInChI=1S/C38H55FN12O12/c1-19(39)33(58)44-16-26-29(55)30(56)31(57)32(63-26)37(62)42-12-6-5-11-25-36(61)47-21(10-7-13-43-38(40)41)34(59)45-17-27(52)46-23(15-28(53)54)35(60)48-22(24-18-51(25)50-49-24)14-20-8-3-2-4-9-20/h2-4,8-9,18-19,21-23,25-26,29-32,55-57H,5-7,10-17H2,1H3,(H,42,62)(H,44,58)(H,45,59)(H,46,52)(H,47,61)(H,48,60)(H,53,54)(H4,40,41,43)/t19-,21-,22-,23-,25-,26?,29?,30?,31?,32?/m0/s1
InChIKeyMNLPFSITHXXZIK-MYCAMMNXSA-N
XLogP-4.54
TPSA376.93 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.93
LogP ≤ 5-4.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 with MolForge

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Related Compounds

2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid
CID 10010854
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)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-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 59798667
2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[(4-fluorobenzoyl)amino]butyl]-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;2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[2-[(E)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]butyl]-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 172944875
2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101071539
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-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid
CID 161061790
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,8S,11S)-8-[3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10605248
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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?
The IUPAC name of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 24990639) is 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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.
What is the SMILES notation for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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?
The canonical SMILES for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 is C[C@H](F)C(=O)NCC1OC(C(=O)NCCCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)c3cn2nn3)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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?
The InChIKey is MNLPFSITHXXZIK-MYCAMMNXSA-N. The full InChI is InChI=1S/C38H55FN12O12/c1-19(39)33(58)44-16-26-29(55)30(56)31(57)32(63-26)37(62)42-12-6-5-11-25-36(61)47-21(10-7-13-43-38(40)41)34(59)45-17-27(52)46-23(15-28(53)54)35(60)48-22(24-18-51(25)50-49-24)14-20-8-3-2-4-9-20/h2-4,8-9,18-19,21-23,25-26,29-32,55-57H,5-7,10-17H2,1H3,(H,42,62)(H,44,58)(H,45,59)(H,46,52)(H,47,61)(H,48,60)(H,53,54)(H4,40,41,43)/t19-,21-,22-,23-,25-,26?,29?,30?,31?,32?/m0/s1.
What are the key properties of 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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?
2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 has a molecular weight of 890.93 g/mol, XLogP of -4.54, 17 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-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 is sourced from PubChem (CID 24990639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).