2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C53H85BN14O14 — CID 178094332

IUPAC2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(CCCCCNC(=O)c1ccc(C(=O)NCC(=O)N2CC(O)CC2B(O)O)c2ccccc12)C(=O)C(CCC/N=C(\N)N(C)C)NC(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C53H85BN14O14/c1-62(2)53(56)59-20-11-14-42(61-45(71)15-7-9-18-57-46(72)34-65-24-28-66(35-48(74)75)26-22-64(33-44(55)70)23-27-67(29-25-65)36-49(76)77)52(80)63(3)21-10-4-8-19-58-50(78)40-16-17-41(39-13-6-5-12-38(39)40)51(79)60-31-47(73)68-32-37(69)30-43(68)54(81)82/h5-6,12-13,16-17,37,42-43,69,81-82H,4,7-11,14-15,18-36H2,1-3H3,(H2,55,70)(H2,56,59)(H,57,72)(H,58,78)(H,60,79)(H,61,71)(H,74,75)(H,76,77)
InChIKeyJKJUGTFCSBGQRE-UHFFFAOYSA-N
MW1153.16 g/mol
LogP-3.79
Rot. Bonds30

About 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 178094332) has the molecular formula C53H85BN14O14 and a molecular weight of 1153.16 g/mol. Its IUPAC name is 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID178094332
Molecular FormulaC53H85BN14O14
Molecular Weight1153.16 g/mol
Exact Mass1152.65
IUPAC Name2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(CCCCCNC(=O)c1ccc(C(=O)NCC(=O)N2CC(O)CC2B(O)O)c2ccccc12)C(=O)C(CCC/N=C(\N)N(C)C)NC(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C53H85BN14O14/c1-62(2)53(56)59-20-11-14-42(61-45(71)15-7-9-18-57-46(72)34-65-24-28-66(35-48(74)75)26-22-64(33-44(55)70)23-27-67(29-25-65)36-49(76)77)52(80)63(3)21-10-4-8-19-58-50(78)40-16-17-41(39-13-6-5-12-38(39)40)51(79)60-31-47(73)68-32-37(69)30-43(68)54(81)82/h5-6,12-13,16-17,37,42-43,69,81-82H,4,7-11,14-15,18-36H2,1-3H3,(H2,55,70)(H2,56,59)(H,57,72)(H,58,78)(H,60,79)(H,61,71)(H,74,75)(H,76,77)
InChIKeyJKJUGTFCSBGQRE-UHFFFAOYSA-N
XLogP-3.79
TPSA389.98 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.16
LogP ≤ 5-3.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(2-amino-2-oxoethyl)-10-[2-[[(2S)-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 178094258
CID 178094239
CID 178094239
[1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol
CID 178094276
2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 178094436
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-(octanoylamino)hexanoic acid
CID 170747906
2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 123966244
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
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625360
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25259730
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 178094332) is 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(CCCCCNC(=O)c1ccc(C(=O)NCC(=O)N2CC(O)CC2B(O)O)c2ccccc12)C(=O)C(CCC/N=C(\N)N(C)C)NC(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is JKJUGTFCSBGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H85BN14O14/c1-62(2)53(56)59-20-11-14-42(61-45(71)15-7-9-18-57-46(72)34-65-24-28-66(35-48(74)75)26-22-64(33-44(55)70)23-27-67(29-25-65)36-49(76)77)52(80)63(3)21-10-4-8-19-58-50(78)40-16-17-41(39-13-6-5-12-38(39)40)51(79)60-31-47(73)68-32-37(69)30-43(68)54(81)82/h5-6,12-13,16-17,37,42-43,69,81-82H,4,7-11,14-15,18-36H2,1-3H3,(H2,55,70)(H2,56,59)(H,57,72)(H,58,78)(H,60,79)(H,61,71)(H,74,75)(H,76,77).
What are the key properties of 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1153.16 g/mol, XLogP of -3.79, 30 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-[[5-[[amino(dimethylamino)methylidene]amino]-1-[5-[[4-[[2-(2-borono-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]naphthalene-1-carbonyl]amino]pentyl-methylamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-10-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 178094332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).