(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid

C47H67N9O15S — CID 171803960

IUPAC(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid
SMILESCOc1nc(SCCC(=O)NCCC[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)C(=O)O)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C47H67N9O15S/c1-29-23-30-10-12-47(2,3)31(30)24-34(29)71-40-9-8-33(70-40)42(65)50-41-43(68-4)51-46(52-44(41)69-5)72-22-11-35(57)48-13-6-7-32(45(66)67)49-36(58)25-53-14-16-54(26-37(59)60)18-20-56(28-39(63)64)21-19-55(17-15-53)27-38(61)62/h8-9,23-24,32,37,59-60H,6-7,10-22,25-28H2,1-5H3,(H,48,57)(H,49,58)(H,50,65)(H,61,62)(H,63,64)(H,66,67)/t32-/m1/s1
InChIKeyAHJYNAQWVJVHFM-JGCGQSQUSA-N
MW1030.17 g/mol
LogP1.31
Rot. Bonds24

About (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid

(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid (PubChem CID 171803960) has the molecular formula C47H67N9O15S and a molecular weight of 1030.17 g/mol. Its IUPAC name is (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid
PubChem CID171803960
Molecular FormulaC47H67N9O15S
Molecular Weight1030.17 g/mol
Exact Mass1029.45
IUPAC Name(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid
SMILESCOc1nc(SCCC(=O)NCCC[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)C(=O)O)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C47H67N9O15S/c1-29-23-30-10-12-47(2,3)31(30)24-34(29)71-40-9-8-33(70-40)42(65)50-41-43(68-4)51-46(52-44(41)69-5)72-22-11-35(57)48-13-6-7-32(45(66)67)49-36(58)25-53-14-16-54(26-37(59)60)18-20-56(28-39(63)64)21-19-55(17-15-53)27-38(61)62/h8-9,23-24,32,37,59-60H,6-7,10-22,25-28H2,1-5H3,(H,48,57)(H,49,58)(H,50,65)(H,61,62)(H,63,64)(H,66,67)/t32-/m1/s1
InChIKeyAHJYNAQWVJVHFM-JGCGQSQUSA-N
XLogP1.31
TPSA319.23 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.17
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid (CID 171803960) is (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid is COc1nc(SCCC(=O)NCCC[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)C(=O)O)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.
What is the InChIKey of (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid?
The InChIKey is AHJYNAQWVJVHFM-JGCGQSQUSA-N. The full InChI is InChI=1S/C47H67N9O15S/c1-29-23-30-10-12-47(2,3)31(30)24-34(29)71-40-9-8-33(70-40)42(65)50-41-43(68-4)51-46(52-44(41)69-5)72-22-11-35(57)48-13-6-7-32(45(66)67)49-36(58)25-53-14-16-54(26-37(59)60)18-20-56(28-39(63)64)21-19-55(17-15-53)27-38(61)62/h8-9,23-24,32,37,59-60H,6-7,10-22,25-28H2,1-5H3,(H,48,57)(H,49,58)(H,50,65)(H,61,62)(H,63,64)(H,66,67)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid?
(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid has a molecular weight of 1030.17 g/mol, XLogP of 1.31, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[3-[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]sulfanylpropanoylamino]pentanoic acid is sourced from PubChem (CID 171803960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).