2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C31H58N10O8 — CID 171640133

IUPAC2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C31H58N10O8/c1-2-3-4-5-9-35-30(49)25(7-6-10-36-31(32)33)37-26(43)8-11-34-27(44)22-39-16-18-40(23-28(45)46)14-12-38(20-21-42)13-15-41(19-17-39)24-29(47)48/h21,25H,2-20,22-24H2,1H3,(H,34,44)(H,35,49)(H,37,43)(H,45,46)(H,47,48)(H4,32,33,36)
InChIKeyBDJSBSMQPXGBFI-UHFFFAOYSA-N
MW698.87 g/mol
LogP-2.68
Rot. Bonds22

About 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171640133) has the molecular formula C31H58N10O8 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171640133
Molecular FormulaC31H58N10O8
Molecular Weight698.87 g/mol
Exact Mass698.44
IUPAC Name2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C31H58N10O8/c1-2-3-4-5-9-35-30(49)25(7-6-10-36-31(32)33)37-26(43)8-11-34-27(44)22-39-16-18-40(23-28(45)46)14-12-38(20-21-42)13-15-41(19-17-39)24-29(47)48/h21,25H,2-20,22-24H2,1H3,(H,34,44)(H,35,49)(H,37,43)(H,45,46)(H,47,48)(H4,32,33,36)
InChIKeyBDJSBSMQPXGBFI-UHFFFAOYSA-N
XLogP-2.68
TPSA256.33 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 5-2.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol
CID 171640122
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171640133) is 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BDJSBSMQPXGBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N10O8/c1-2-3-4-5-9-35-30(49)25(7-6-10-36-31(32)33)37-26(43)8-11-34-27(44)22-39-16-18-40(23-28(45)46)14-12-38(20-21-42)13-15-41(19-17-39)24-29(47)48/h21,25H,2-20,22-24H2,1H3,(H,34,44)(H,35,49)(H,37,43)(H,45,46)(H,47,48)(H4,32,33,36).
What are the key properties of 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 698.87 g/mol, XLogP of -2.68, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[2-[[3-[[5-(diaminomethylideneamino)-1-(hexylamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171640133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).