2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C50H80N12O13S — CID 164983891

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C50H80N12O13S/c1-5-33(2)37(47(73)56-38(8-6-15-53-49(51)52)40(63)9-7-16-62-43(66)26-34(3)48(62)74)27-41(64)39(14-25-76-4)57-50(75)55-36-12-10-35(11-13-36)28-54-42(65)29-58-17-19-59(30-44(67)68)21-23-61(32-46(71)72)24-22-60(20-18-58)31-45(69)70/h10-13,33-34,37-39H,5-9,14-32H2,1-4H3,(H,54,65)(H,56,73)(H,67,68)(H,69,70)(H,71,72)(H4,51,52,53)(H2,55,57,75)/t33-,34?,37-,38-,39-/m0/s1
InChIKeyZBXJCQCJHKEKFR-GJKYNSKISA-N
MW1089.33 g/mol
LogP-0.07
Rot. Bonds31

About 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 164983891) has the molecular formula C50H80N12O13S and a molecular weight of 1089.33 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID164983891
Molecular FormulaC50H80N12O13S
Molecular Weight1089.33 g/mol
Exact Mass1088.57
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C50H80N12O13S/c1-5-33(2)37(47(73)56-38(8-6-15-53-49(51)52)40(63)9-7-16-62-43(66)26-34(3)48(62)74)27-41(64)39(14-25-76-4)57-50(75)55-36-12-10-35(11-13-36)28-54-42(65)29-58-17-19-59(30-44(67)68)21-23-61(32-46(71)72)24-22-60(20-18-58)31-45(69)70/h10-13,33-34,37-39H,5-9,14-32H2,1-4H3,(H,54,65)(H,56,73)(H,67,68)(H,69,70)(H,71,72)(H4,51,52,53)(H2,55,57,75)/t33-,34?,37-,38-,39-/m0/s1
InChIKeyZBXJCQCJHKEKFR-GJKYNSKISA-N
XLogP-0.07
TPSA360.11 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 165060365
2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
CID 164962701
2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 165028572
CID 165022819
CID 165022819
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 164991097
tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 165030167
2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 154988276
2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate
CID 165030164
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 164983891) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZBXJCQCJHKEKFR-GJKYNSKISA-N. The full InChI is InChI=1S/C50H80N12O13S/c1-5-33(2)37(47(73)56-38(8-6-15-53-49(51)52)40(63)9-7-16-62-43(66)26-34(3)48(62)74)27-41(64)39(14-25-76-4)57-50(75)55-36-12-10-35(11-13-36)28-54-42(65)29-58-17-19-59(30-44(67)68)21-23-61(32-46(71)72)24-22-60(20-18-58)31-45(69)70/h10-13,33-34,37-39H,5-9,14-32H2,1-4H3,(H,54,65)(H,56,73)(H,67,68)(H,69,70)(H,71,72)(H4,51,52,53)(H2,55,57,75)/t33-,34?,37-,38-,39-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1089.33 g/mol, XLogP of -0.07, 31 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 164983891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).