CID 91310291

C23H36B30N5O12 — CID 91310291

IUPAC—
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(CO)(CO)CO)C(=O)O.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H36BN5O12.B29/c1-25-18(22(36)37)4-2-3-7-26-19(33)6-5-17(21(35)28-23(11-30,12-31)13-32)27-20(34)14-8-15(24(38)39)10-16(9-14)29(40)41;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h8-10,17-18,25,30-32,38-39H,2-7,11-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,36,37);/t17-,18-;/m0./s1
InChIKeyPSYFIESQWJQMOK-APTPAJQOSA-N
MW898.92 g/mol
LogP-15.10
Rot. Bonds32

About CID 91310291

CID 91310291 (PubChem CID 91310291) has the molecular formula C23H36B30N5O12 and a molecular weight of 898.92 g/mol.

Molecular Properties

Compound NameCID 91310291
PubChem CID91310291
Molecular FormulaC23H36B30N5O12
Molecular Weight898.92 g/mol
Exact Mass904.52
IUPAC Name—
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(CO)(CO)CO)C(=O)O.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H36BN5O12.B29/c1-25-18(22(36)37)4-2-3-7-26-19(33)6-5-17(21(35)28-23(11-30,12-31)13-32)27-20(34)14-8-15(24(38)39)10-16(9-14)29(40)41;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h8-10,17-18,25,30-32,38-39H,2-7,11-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,36,37);/t17-,18-;/m0./s1
InChIKeyPSYFIESQWJQMOK-APTPAJQOSA-N
XLogP-15.10
TPSA280.92 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.92
LogP ≤ 5-15.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103546
(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid
CID 59903612
6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
CID 59903591
5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid
CID 59881220
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
[3-[[5-[[6-amino-2-(methylamino)hexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-5-nitrophenyl]boronic acid;6-[(3-borono-5-nitrobenzoyl)amino]-2-[[6-[[4-carboxy-4-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]butanoyl]amino]-2-(methylamino)hexanoyl]amino]hexanoic acid
CID 90936266
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267

Frequently Asked Questions

What is the IUPAC name of CID 91310291?
The IUPAC name of CID 91310291 (CID 91310291) is not available.
What is the SMILES notation for CID 91310291?
The canonical SMILES for CID 91310291 is CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(CO)(CO)CO)C(=O)O.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 91310291?
The InChIKey is PSYFIESQWJQMOK-APTPAJQOSA-N. The full InChI is InChI=1S/C23H36BN5O12.B29/c1-25-18(22(36)37)4-2-3-7-26-19(33)6-5-17(21(35)28-23(11-30,12-31)13-32)27-20(34)14-8-15(24(38)39)10-16(9-14)29(40)41;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h8-10,17-18,25,30-32,38-39H,2-7,11-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,36,37);/t17-,18-;/m0./s1.
What are the key properties of CID 91310291?
CID 91310291 has a molecular weight of 898.92 g/mol, XLogP of -15.10, 32 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91310291 is sourced from PubChem (CID 91310291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).