CID 178094239

C45H72BN15O11Pb — CID 178094239

IUPAC—
SMILESNC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(N)=O)CC1.[Pb]
InChIInChI=1S/C45H72BN15O11.Pb/c47-37(63)26-57-15-17-58(27-38(48)64)19-21-60(22-20-59(18-16-57)28-39(49)65)29-40(66)56-35(9-6-14-54-45(50)51)44(70)53-13-5-1-4-12-52-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)55-24-41(67)61-25-30(62)23-36(61)46(71)72;/h2-3,7-8,10-11,30,35-36,62,71-72H,1,4-6,9,12-29H2,(H2,47,63)(H2,48,64)(H2,49,65)(H,52,68)(H,53,70)(H,55,69)(H,56,66)(H4,50,51,54);
InChIKeyKMUNDQFMISTSLG-UHFFFAOYSA-N
MW1217.18 g/mol
LogP-6.61
Rot. Bonds25

About CID 178094239

CID 178094239 (PubChem CID 178094239) has the molecular formula C45H72BN15O11Pb and a molecular weight of 1217.18 g/mol.

Molecular Properties

Compound NameCID 178094239
PubChem CID178094239
Molecular FormulaC45H72BN15O11Pb
Molecular Weight1217.18 g/mol
Exact Mass1217.54
IUPAC Name—
SMILESNC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(N)=O)CC1.[Pb]
InChIInChI=1S/C45H72BN15O11.Pb/c47-37(63)26-57-15-17-58(27-38(48)64)19-21-60(22-20-59(18-16-57)28-39(49)65)29-40(66)56-35(9-6-14-54-45(50)51)44(70)53-13-5-1-4-12-52-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)55-24-41(67)61-25-30(62)23-36(61)46(71)72;/h2-3,7-8,10-11,30,35-36,62,71-72H,1,4-6,9,12-29H2,(H2,47,63)(H2,48,64)(H2,49,65)(H,52,68)(H,53,70)(H,55,69)(H,56,66)(H4,50,51,54);
InChIKeyKMUNDQFMISTSLG-UHFFFAOYSA-N
XLogP-6.61
TPSA404.03 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.18
LogP ≤ 5-6.61
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'}

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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
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
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18485292
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
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-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774

Frequently Asked Questions

What is the IUPAC name of CID 178094239?
The IUPAC name of CID 178094239 (CID 178094239) is not available.
What is the SMILES notation for CID 178094239?
The canonical SMILES for CID 178094239 is NC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCNC(=O)c2ccc(C(=O)NCC(=O)N3CC(O)CC3B(O)O)c3ccccc23)CCN(CC(N)=O)CC1.[Pb].
What is the InChIKey of CID 178094239?
The InChIKey is KMUNDQFMISTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72BN15O11.Pb/c47-37(63)26-57-15-17-58(27-38(48)64)19-21-60(22-20-59(18-16-57)28-39(49)65)29-40(66)56-35(9-6-14-54-45(50)51)44(70)53-13-5-1-4-12-52-42(68)33-10-11-34(32-8-3-2-7-31(32)33)43(69)55-24-41(67)61-25-30(62)23-36(61)46(71)72;/h2-3,7-8,10-11,30,35-36,62,71-72H,1,4-6,9,12-29H2,(H2,47,63)(H2,48,64)(H2,49,65)(H,52,68)(H,53,70)(H,55,69)(H,56,66)(H4,50,51,54);.
What are the key properties of CID 178094239?
CID 178094239 has a molecular weight of 1217.18 g/mol, XLogP of -6.61, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178094239 is sourced from PubChem (CID 178094239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).