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

C34H54MnN10O13S3 — CID 153454702

IUPAC4-[(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
SMILESNC(CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn]
InChIInChI=1S/C34H54N10O13S3.Mn/c35-22(27(45)46)17-58-32(55)38-7-2-10-42-11-13-43(25(30(51)52)5-8-39-33(56)59-18-23(36)28(47)48)15-20-3-1-4-21(41-20)16-44(14-12-42)26(31(53)54)6-9-40-34(57)60-19-24(37)29(49)50;/h1,3-4,22-26H,2,5-19,35-37H2,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);/t22-,23-,24?,25?,26?;/m0./s1
InChIKeyMFRUOFCRUNJFMX-HRNWRPMVSA-N
MW962.00 g/mol
LogP-1.36
Rot. Bonds23

About 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

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 (PubChem CID 153454702) has the molecular formula C34H54MnN10O13S3 and a molecular weight of 962.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID153454702
Molecular FormulaC34H54MnN10O13S3
Molecular Weight962.00 g/mol
Exact Mass961.24
IUPAC Name4-[(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
SMILESNC(CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn]
InChIInChI=1S/C34H54N10O13S3.Mn/c35-22(27(45)46)17-58-32(55)38-7-2-10-42-11-13-43(25(30(51)52)5-8-39-33(56)59-18-23(36)28(47)48)15-20-3-1-4-21(41-20)16-44(14-12-42)26(31(53)54)6-9-40-34(57)60-19-24(37)29(49)50;/h1,3-4,22-26H,2,5-19,35-37H2,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);/t22-,23-,24?,25?,26?;/m0./s1
InChIKeyMFRUOFCRUNJFMX-HRNWRPMVSA-N
XLogP-1.36
TPSA374.47 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.00
LogP ≤ 5-1.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[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
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-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid
CID 153454687
2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane
CID 157108956
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
5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid
CID 166131957
2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(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]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese
CID 160980392
2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid
CID 153454691
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-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese
CID 153454650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn].
What is the InChIKey of 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?
The InChIKey is MFRUOFCRUNJFMX-HRNWRPMVSA-N. The full InChI is InChI=1S/C34H54N10O13S3.Mn/c35-22(27(45)46)17-58-32(55)38-7-2-10-42-11-13-43(25(30(51)52)5-8-39-33(56)59-18-23(36)28(47)48)15-20-3-1-4-21(41-20)16-44(14-12-42)26(31(53)54)6-9-40-34(57)60-19-24(37)29(49)50;/h1,3-4,22-26H,2,5-19,35-37H2,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);/t22-,23-,24?,25?,26?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 962.00 g/mol, XLogP of -1.36, 23 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153454702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).