2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

C37H55N7O10 — CID 158661315

IUPAC2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
SMILESCCCC(=O)CCCC(=O)CCCCCC1NC(=O)C(Cc2ccc(O)cc2)CC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C37H55N7O10/c1-2-8-25(45)10-6-11-26(46)9-4-3-5-12-29-36(54)44-28(13-7-18-40-37(38)39)35(53)41-22-32(49)42-30(21-33(50)51)31(48)20-24(34(52)43-29)19-23-14-16-27(47)17-15-23/h14-17,24,28-30,47H,2-13,18-22H2,1H3,(H,41,53)(H,42,49)(H,43,52)(H,44,54)(H,50,51)(H4,38,39,40)
InChIKeyKAWYGEFOQMEMMQ-UHFFFAOYSA-N
MW757.89 g/mol
LogP0.68
Rot. Bonds20

About 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (PubChem CID 158661315) has the molecular formula C37H55N7O10 and a molecular weight of 757.89 g/mol. Its IUPAC name is 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
PubChem CID158661315
Molecular FormulaC37H55N7O10
Molecular Weight757.89 g/mol
Exact Mass757.40
IUPAC Name2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
SMILESCCCC(=O)CCCC(=O)CCCCCC1NC(=O)C(Cc2ccc(O)cc2)CC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C37H55N7O10/c1-2-8-25(45)10-6-11-26(46)9-4-3-5-12-29-36(54)44-28(13-7-18-40-37(38)39)35(53)41-22-32(49)42-30(21-33(50)51)31(48)20-24(34(52)43-29)19-23-14-16-27(47)17-15-23/h14-17,24,28-30,47H,2-13,18-22H2,1H3,(H,41,53)(H,42,49)(H,43,52)(H,44,54)(H,50,51)(H4,38,39,40)
InChIKeyKAWYGEFOQMEMMQ-UHFFFAOYSA-N
XLogP0.68
TPSA289.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 50.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
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,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
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
6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1λ4-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
CID 71317605
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277
2-[(5S,8R,11S,14R,16R)-8-benzyl-16-[3-(diaminomethylideneamino)propyl]-14,15-dimethyl-3,6,9,12,17-pentaoxo-11-pentyl-1,4,7,10-tetrazacycloheptadec-5-yl]acetic acid
CID 172606373
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
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
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-[3-[(5R,11R)-14-benzyl-11-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 140752504

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?
The IUPAC name of 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (CID 158661315) is 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is CCCC(=O)CCCC(=O)CCCCCC1NC(=O)C(Cc2ccc(O)cc2)CC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?
The InChIKey is KAWYGEFOQMEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O10/c1-2-8-25(45)10-6-11-26(46)9-4-3-5-12-29-36(54)44-28(13-7-18-40-37(38)39)35(53)41-22-32(49)42-30(21-33(50)51)31(48)20-24(34(52)43-29)19-23-14-16-27(47)17-15-23/h14-17,24,28-30,47H,2-13,18-22H2,1H3,(H,41,53)(H,42,49)(H,43,52)(H,44,54)(H,50,51)(H4,38,39,40).
What are the key properties of 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?
2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid has a molecular weight of 757.89 g/mol, XLogP of 0.68, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is sourced from PubChem (CID 158661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).