2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid

C37H63N7O16 — CID 153418648

IUPAC2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(CCCN1CCN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)CC1)NC(CO)(CO)CO
InChIInChI=1S/C37H63N7O16/c45-17-35(18-46,19-47)39-30(54)5-2-10-42-11-13-43(28(33(57)58)6-8-31(55)40-36(20-48,21-49)22-50)15-26-3-1-4-27(38-26)16-44(14-12-42)29(34(59)60)7-9-32(56)41-37(23-51,24-52)25-53/h1,3-4,28-29,45-53H,2,5-25H2,(H,39,54)(H,40,55)(H,41,56)(H,57,58)(H,59,60)
InChIKeyRKIKIRBBMSRAHX-UHFFFAOYSA-N
MW861.94 g/mol
LogP-6.26
Rot. Bonds26

About 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid

2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 153418648) has the molecular formula C37H63N7O16 and a molecular weight of 861.94 g/mol. Its IUPAC name is 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID153418648
Molecular FormulaC37H63N7O16
Molecular Weight861.94 g/mol
Exact Mass861.43
IUPAC Name2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(CCCN1CCN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)CC1)NC(CO)(CO)CO
InChIInChI=1S/C37H63N7O16/c45-17-35(18-46,19-47)39-30(54)5-2-10-42-11-13-43(28(33(57)58)6-8-31(55)40-36(20-48,21-49)22-50)15-26-3-1-4-27(38-26)16-44(14-12-42)29(34(59)60)7-9-32(56)41-37(23-51,24-52)25-53/h1,3-4,28-29,45-53H,2,5-25H2,(H,39,54)(H,40,55)(H,41,56)(H,57,58)(H,59,60)
InChIKeyRKIKIRBBMSRAHX-UHFFFAOYSA-N
XLogP-6.26
TPSA366.58 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.94
LogP ≤ 5-6.26
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
CID 165376835
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 123480031
2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid
CID 153454681
(2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 164933795
5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid
CID 170341560
4-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-2-[9-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;manganese
CID 153454702
5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
CID 58455090
2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese
CID 153454678
2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
CID 159684970
2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
CID 138514586

Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 153418648) is 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid is O=C(CCCN1CCN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NC(CO)(CO)CO)C(=O)O)CC1)NC(CO)(CO)CO.
What is the InChIKey of 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RKIKIRBBMSRAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N7O16/c45-17-35(18-46,19-47)39-30(54)5-2-10-42-11-13-43(28(33(57)58)6-8-31(55)40-36(20-48,21-49)22-50)15-26-3-1-4-27(38-26)16-44(14-12-42)29(34(59)60)7-9-32(56)41-37(23-51,24-52)25-53/h1,3-4,28-29,45-53H,2,5-25H2,(H,39,54)(H,40,55)(H,41,56)(H,57,58)(H,59,60).
What are the key properties of 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?
2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 861.94 g/mol, XLogP of -6.26, 26 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 153418648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).