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

C45H70BN13O13 — CID 178094258

IUPAC2-[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
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(=O)O)CC1
InChIInChI=1S/C45H70BN13O13/c47-37(61)26-55-15-19-57(28-40(64)65)21-17-56(18-22-58(20-16-55)29-41(66)67)27-38(62)54-35(9-6-14-52-45(48)49)44(70)51-13-5-1-4-12-50-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)53-24-39(63)59-25-30(60)23-36(59)46(71)72/h2-3,7-8,10-11,30,35-36,60,71-72H,1,4-6,9,12-29H2,(H2,47,61)(H,50,68)(H,51,70)(H,53,69)(H,54,62)(H,64,65)(H,66,67)(H4,48,49,52)/t30?,35-,36?/m0/s1
InChIKeyXCQYOHLIZWLXRT-FGNKRKIWSA-N
MW1011.94 g/mol
LogP-5.03
Rot. Bonds25

About 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

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 (PubChem CID 178094258) has the molecular formula C45H70BN13O13 and a molecular weight of 1011.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178094258
Molecular FormulaC45H70BN13O13
Molecular Weight1011.94 g/mol
Exact Mass1011.53
IUPAC Name2-[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
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(=O)O)CC1
InChIInChI=1S/C45H70BN13O13/c47-37(61)26-55-15-19-57(28-40(64)65)21-17-56(18-22-58(20-16-55)29-41(66)67)27-38(62)54-35(9-6-14-52-45(48)49)44(70)51-13-5-1-4-12-50-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)53-24-39(63)59-25-30(60)23-36(59)46(71)72/h2-3,7-8,10-11,30,35-36,60,71-72H,1,4-6,9,12-29H2,(H2,47,61)(H,50,68)(H,51,70)(H,53,69)(H,54,62)(H,64,65)(H,66,67)(H4,48,49,52)/t30?,35-,36?/m0/s1
InChIKeyXCQYOHLIZWLXRT-FGNKRKIWSA-N
XLogP-5.03
TPSA392.45 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.94
LogP ≤ 5-5.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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-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 with MolForge

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Related Compounds

CID 178094239
CID 178094239
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
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
[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-[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-[[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-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 155358866
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18485292
(3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid
CID 53231456
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is XCQYOHLIZWLXRT-FGNKRKIWSA-N. The full InChI is InChI=1S/C45H70BN13O13/c47-37(61)26-55-15-19-57(28-40(64)65)21-17-56(18-22-58(20-16-55)29-41(66)67)27-38(62)54-35(9-6-14-52-45(48)49)44(70)51-13-5-1-4-12-50-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)53-24-39(63)59-25-30(60)23-36(59)46(71)72/h2-3,7-8,10-11,30,35-36,60,71-72H,1,4-6,9,12-29H2,(H2,47,61)(H,50,68)(H,51,70)(H,53,69)(H,54,62)(H,64,65)(H,66,67)(H4,48,49,52)/t30?,35-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1011.94 g/mol, XLogP of -5.03, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).