2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H63BN10O15 — CID 174091850

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C)C(=O)N1CCCC1B1OCC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C38H63BN10O15/c1-25(2)36(37(61)42-26(3)38(62)49-7-5-6-28(49)39-63-24-27(50)18-44(4)23-35(60)64-39)43-30(52)17-40-29(51)16-41-31(53)19-45-8-10-46(20-32(54)55)12-14-48(22-34(58)59)15-13-47(11-9-45)21-33(56)57/h25-26,28,36H,5-24H2,1-4H3,(H,40,51)(H,41,53)(H,42,61)(H,43,52)(H,54,55)(H,56,57)(H,58,59)/t26-,28?,36+/m1/s1
InChIKeyBNIMXVMARGCROU-ZEPFAGNESA-N
MW910.79 g/mol
LogP-5.57
Rot. Bonds18

About 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174091850) has the molecular formula C38H63BN10O15 and a molecular weight of 910.79 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID174091850
Molecular FormulaC38H63BN10O15
Molecular Weight910.79 g/mol
Exact Mass910.46
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C)C(=O)N1CCCC1B1OCC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C38H63BN10O15/c1-25(2)36(37(61)42-26(3)38(62)49-7-5-6-28(49)39-63-24-27(50)18-44(4)23-35(60)64-39)43-30(52)17-40-29(51)16-41-31(53)19-45-8-10-46(20-32(54)55)12-14-48(22-34(58)59)15-13-47(11-9-45)21-33(56)57/h25-26,28,36H,5-24H2,1-4H3,(H,40,51)(H,41,53)(H,42,61)(H,43,52)(H,54,55)(H,56,57)(H,58,59)/t26-,28?,36+/m1/s1
InChIKeyBNIMXVMARGCROU-ZEPFAGNESA-N
XLogP-5.57
TPSA317.41 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.79
LogP ≤ 5-5.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[[6-[[2-[[2-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174091701
2-[4-[2-[[2-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174091735
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429
5-[[5-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174092097
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805
2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123834567
acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 163285846
2-[4-[2-[3-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174091714
2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 175723917
(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[2-[3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethylamino]-3-oxopropyl]amino]propanoic acid
CID 177180441
2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
CID 171804569
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174091850) is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C)C(=O)N1CCCC1B1OCC(=O)CN(C)CC(=O)O1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BNIMXVMARGCROU-ZEPFAGNESA-N. The full InChI is InChI=1S/C38H63BN10O15/c1-25(2)36(37(61)42-26(3)38(62)49-7-5-6-28(49)39-63-24-27(50)18-44(4)23-35(60)64-39)43-30(52)17-40-29(51)16-41-31(53)19-45-8-10-46(20-32(54)55)12-14-48(22-34(58)59)15-13-47(11-9-45)21-33(56)57/h25-26,28,36H,5-24H2,1-4H3,(H,40,51)(H,41,53)(H,42,61)(H,43,52)(H,54,55)(H,56,57)(H,58,59)/t26-,28?,36+/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 910.79 g/mol, XLogP of -5.57, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[[(2S)-3-methyl-1-[[(2R)-1-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaboronan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).