(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid

C26H52N6O4 — CID 59054802

IUPAC(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](CCC)NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)O
InChIInChI=1S/C26H52N6O4/c1-6-11-22(25(34)28-23(12-7-2)26(35)36)27-24(33)21-32-19-17-30(9-4)15-13-29(8-3)14-16-31(10-5)18-20-32/h22-23H,6-21H2,1-5H3,(H,27,33)(H,28,34)(H,35,36)/t22-,23+/m1/s1
InChIKeyAFHLIWCNVUPPPL-PKTZIBPZSA-N
MW512.74 g/mol
LogP0.92
Rot. Bonds13

About (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid

(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 59054802) has the molecular formula C26H52N6O4 and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID59054802
Molecular FormulaC26H52N6O4
Molecular Weight512.74 g/mol
Exact Mass512.41
IUPAC Name(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](CCC)NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)O
InChIInChI=1S/C26H52N6O4/c1-6-11-22(25(34)28-23(12-7-2)26(35)36)27-24(33)21-32-19-17-30(9-4)15-13-29(8-3)14-16-31(10-5)18-20-32/h22-23H,6-21H2,1-5H3,(H,27,33)(H,28,34)(H,35,36)/t22-,23+/m1/s1
InChIKeyAFHLIWCNVUPPPL-PKTZIBPZSA-N
XLogP0.92
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

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CID 103869909
(2R)-2-[[2-(4-aminopiperidin-1-yl)acetyl]amino]pentanoic acid
CID 107565058
(2S)-2-[[2-(4-aminopiperidin-1-yl)acetyl]amino]hexanoic acid
CID 107146814
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 20614217
(2R)-4-hydroxy-2-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 114005249
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid (CID 59054802) is (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@@H](CCC)NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is AFHLIWCNVUPPPL-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H52N6O4/c1-6-11-22(25(34)28-23(12-7-2)26(35)36)27-24(33)21-32-19-17-30(9-4)15-13-29(8-3)14-16-31(10-5)18-20-32/h22-23H,6-21H2,1-5H3,(H,27,33)(H,28,34)(H,35,36)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 512.74 g/mol, XLogP of 0.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 59054802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).