CID 160752563

C45H71B2ClN8O15 — CID 160752563

IUPAC—
SMILESC.CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1[B]O1)C(=O)OCc1ccccc1.Cl.NC(=O)CC[C@H](NC1[B]O1)C(=O)O
InChIInChI=1S/C22H32BN4O7.C16H24N2O4.C6H10BN2O4.CH4.ClH/c1-13(2)10-16(21(32)33-12-14-6-4-3-5-7-14)25-20(31)17(11-28)26-19(30)15(8-9-18(24)29)27-22-23-34-22;1-11(2)8-14(18-15(20)13(17)9-19)16(21)22-10-12-6-4-3-5-7-12;8-4(10)2-1-3(5(11)12)9-6-7-13-6;;/h3-7,13,15-17,22,27-28H,8-12H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30);3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20);3,6,9H,1-2H2,(H2,8,10)(H,11,12);1H4;1H/t15-,16-,17-,22?;13-,14-;3-,6?;;/m000../s1
InChIKeyDZNCNBVSTKWBQX-GRAIBLCXSA-N
MW1021.18 g/mol
LogP-1.24
Rot. Bonds29

About CID 160752563

CID 160752563 (PubChem CID 160752563) has the molecular formula C45H71B2ClN8O15 and a molecular weight of 1021.18 g/mol.

Molecular Properties

Compound NameCID 160752563
PubChem CID160752563
Molecular FormulaC45H71B2ClN8O15
Molecular Weight1021.18 g/mol
Exact Mass1020.49
IUPAC Name—
SMILESC.CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1[B]O1)C(=O)OCc1ccccc1.Cl.NC(=O)CC[C@H](NC1[B]O1)C(=O)O
InChIInChI=1S/C22H32BN4O7.C16H24N2O4.C6H10BN2O4.CH4.ClH/c1-13(2)10-16(21(32)33-12-14-6-4-3-5-7-14)25-20(31)17(11-28)26-19(30)15(8-9-18(24)29)27-22-23-34-22;1-11(2)8-14(18-15(20)13(17)9-19)16(21)22-10-12-6-4-3-5-7-12;8-4(10)2-1-3(5(11)12)9-6-7-13-6;;/h3-7,13,15-17,22,27-28H,8-12H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30);3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20);3,6,9H,1-2H2,(H2,8,10)(H,11,12);1H4;1H/t15-,16-,17-,22?;13-,14-;3-,6?;;/m000../s1
InChIKeyDZNCNBVSTKWBQX-GRAIBLCXSA-N
XLogP-1.24
TPSA378.98 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.18
LogP ≤ 5-1.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18743306
benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 154533429
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 25192715
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18479376
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10213948
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698782
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705041
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19952708
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18742437
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22705043

Frequently Asked Questions

What is the IUPAC name of CID 160752563?
The IUPAC name of CID 160752563 (CID 160752563) is not available.
What is the SMILES notation for CID 160752563?
The canonical SMILES for CID 160752563 is C.CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1[B]O1)C(=O)OCc1ccccc1.Cl.NC(=O)CC[C@H](NC1[B]O1)C(=O)O.
What is the InChIKey of CID 160752563?
The InChIKey is DZNCNBVSTKWBQX-GRAIBLCXSA-N. The full InChI is InChI=1S/C22H32BN4O7.C16H24N2O4.C6H10BN2O4.CH4.ClH/c1-13(2)10-16(21(32)33-12-14-6-4-3-5-7-14)25-20(31)17(11-28)26-19(30)15(8-9-18(24)29)27-22-23-34-22;1-11(2)8-14(18-15(20)13(17)9-19)16(21)22-10-12-6-4-3-5-7-12;8-4(10)2-1-3(5(11)12)9-6-7-13-6;;/h3-7,13,15-17,22,27-28H,8-12H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30);3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20);3,6,9H,1-2H2,(H2,8,10)(H,11,12);1H4;1H/t15-,16-,17-,22?;13-,14-;3-,6?;;/m000../s1.
What are the key properties of CID 160752563?
CID 160752563 has a molecular weight of 1021.18 g/mol, XLogP of -1.24, 29 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160752563 is sourced from PubChem (CID 160752563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).