2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C97H166N24O32 — CID 154938389

IUPAC2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)NCC(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC2)C2CCCC2)C2CCCC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C97H166N24O32/c122-77(49-118(73-9-1-2-10-73)81(126)53-102-17-25-106(57-85(130)131)33-41-114(65-93(146)147)42-34-107(26-18-102)58-86(132)133)98-69-97(70-99-78(123)50-119(74-11-3-4-12-74)82(127)54-103-19-27-108(59-87(134)135)35-43-115(66-94(148)149)44-36-109(28-20-103)60-88(136)137,71-100-79(124)51-120(75-13-5-6-14-75)83(128)55-104-21-29-110(61-89(138)139)37-45-116(67-95(150)151)46-38-111(30-22-104)62-90(140)141)72-101-80(125)52-121(76-15-7-8-16-76)84(129)56-105-23-31-112(63-91(142)143)39-47-117(68-96(152)153)48-40-113(32-24-105)64-92(144)145/h73-76,93,146-147H,1-72H2,(H,98,122)(H,99,123)(H,100,124)(H,101,125)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,148,149)(H,150,151)(H,152,153)
InChIKeyUTSQPOACTMZUPS-UHFFFAOYSA-N
MW2180.53 g/mol
LogP-9.35
Rot. Bonds52

About 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 154938389) has the molecular formula C97H166N24O32 and a molecular weight of 2180.53 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID154938389
Molecular FormulaC97H166N24O32
Molecular Weight2180.53 g/mol
Exact Mass2179.21
IUPAC Name2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)NCC(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC2)C2CCCC2)C2CCCC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C97H166N24O32/c122-77(49-118(73-9-1-2-10-73)81(126)53-102-17-25-106(57-85(130)131)33-41-114(65-93(146)147)42-34-107(26-18-102)58-86(132)133)98-69-97(70-99-78(123)50-119(74-11-3-4-12-74)82(127)54-103-19-27-108(59-87(134)135)35-43-115(66-94(148)149)44-36-109(28-20-103)60-88(136)137,71-100-79(124)51-120(75-13-5-6-14-75)83(128)55-104-21-29-110(61-89(138)139)37-45-116(67-95(150)151)46-38-111(30-22-104)62-90(140)141)72-101-80(125)52-121(76-15-7-8-16-76)84(129)56-105-23-31-112(63-91(142)143)39-47-117(68-96(152)153)48-40-113(32-24-105)64-92(144)145/h73-76,93,146-147H,1-72H2,(H,98,122)(H,99,123)(H,100,124)(H,101,125)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,148,149)(H,150,151)(H,152,153)
InChIKeyUTSQPOACTMZUPS-UHFFFAOYSA-N
XLogP-9.35
TPSA700.24 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds52
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.53
LogP ≤ 5-9.35
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
CID 175101202
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[2-oxo-2-[[3-[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[propan-2-yl-[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]ethyl]-propan-2-ylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
CID 175986969
2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid
CID 172771892
2-[7-(carboxymethyl)-4-[2-[methyl-[2-[[6-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-5-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
CID 163912789
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
N-cyclohexyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]-N-methylacetamide
CID 111106282
2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 135135196
2-[4-[2-(cyclopentylamino)acetyl]piperazin-1-yl]acetic acid
CID 61161596
2-[4-(carboxylatomethyl)-7-(carboxymethyl)-10-[2-[cyclopentyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 159622087
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 163493975

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 154938389) is 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)NCC(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)(CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C2CCCC2)CNC(=O)CN(C(=O)CN2CCN(CC(=O)O)CCN(CC(O)O)CCN(CC(=O)O)CC2)C2CCCC2)C2CCCC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is UTSQPOACTMZUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H166N24O32/c122-77(49-118(73-9-1-2-10-73)81(126)53-102-17-25-106(57-85(130)131)33-41-114(65-93(146)147)42-34-107(26-18-102)58-86(132)133)98-69-97(70-99-78(123)50-119(74-11-3-4-12-74)82(127)54-103-19-27-108(59-87(134)135)35-43-115(66-94(148)149)44-36-109(28-20-103)60-88(136)137,71-100-79(124)51-120(75-13-5-6-14-75)83(128)55-104-21-29-110(61-89(138)139)37-45-116(67-95(150)151)46-38-111(30-22-104)62-90(140)141)72-101-80(125)52-121(76-15-7-8-16-76)84(129)56-105-23-31-112(63-91(142)143)39-47-117(68-96(152)153)48-40-113(32-24-105)64-92(144)145/h73-76,93,146-147H,1-72H2,(H,98,122)(H,99,123)(H,100,124)(H,101,125)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,148,149)(H,150,151)(H,152,153).
What are the key properties of 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2180.53 g/mol, XLogP of -9.35, 52 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[2-[cyclopentyl-[2-[[3-[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]-2,2-bis[[[2-[cyclopentyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 154938389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).