(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid

C37H55BN10O11 — CID 174251230

IUPAC(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
SMILESC[C@@H](NC(=O)c1ccc(NNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2C/C(=C/N=C/N)CC3(O)NCC(=O)N23)C(=O)O)cc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C37H55BN10O11/c1-23(35(54)47-17-7-9-29(47)38(58)59)43-33(52)25-12-14-26(15-13-25)45-46-31(50)11-4-2-3-10-30(49)41-16-6-5-8-27(36(55)56)44-34(53)28-18-24(20-40-22-39)19-37(57)42-21-32(51)48(28)37/h12-15,20,22-23,27-29,42,45,57-59H,2-11,16-19,21H2,1H3,(H2,39,40)(H,41,49)(H,43,52)(H,44,53)(H,46,50)(H,55,56)/b24-20-/t23-,27+,28+,29+,37?/m1/s1
InChIKeyMCSJVRIJKINFSK-NXKYEWHKSA-N
MW826.72 g/mol
LogP-1.83
Rot. Bonds21

About (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid

(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid (PubChem CID 174251230) has the molecular formula C37H55BN10O11 and a molecular weight of 826.72 g/mol. Its IUPAC name is (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
PubChem CID174251230
Molecular FormulaC37H55BN10O11
Molecular Weight826.72 g/mol
Exact Mass826.41
IUPAC Name(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
SMILESC[C@@H](NC(=O)c1ccc(NNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2C/C(=C/N=C/N)CC3(O)NCC(=O)N23)C(=O)O)cc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C37H55BN10O11/c1-23(35(54)47-17-7-9-29(47)38(58)59)43-33(52)25-12-14-26(15-13-25)45-46-31(50)11-4-2-3-10-30(49)41-16-6-5-8-27(36(55)56)44-34(53)28-18-24(20-40-22-39)19-37(57)42-21-32(51)48(28)37/h12-15,20,22-23,27-29,42,45,57-59H,2-11,16-19,21H2,1H3,(H2,39,40)(H,41,49)(H,43,52)(H,44,53)(H,46,50)(H,55,56)/b24-20-/t23-,27+,28+,29+,37?/m1/s1
InChIKeyMCSJVRIJKINFSK-NXKYEWHKSA-N
XLogP-1.83
TPSA317.45 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.72
LogP ≤ 5-1.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid
CID 174251006
2-[4-[2-[3-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174091714
[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 78139880
5-[[5-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174092097
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 59040674
2-[4-[2-[[(2R)-1-[[4-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-4-oxobutyl]amino]-6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174251612
[(2R)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid
CID 175526481
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
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-(3-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102475418
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950291
6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 167150999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid (CID 174251230) is (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid is C[C@@H](NC(=O)c1ccc(NNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2C/C(=C/N=C/N)CC3(O)NCC(=O)N23)C(=O)O)cc1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?
The InChIKey is MCSJVRIJKINFSK-NXKYEWHKSA-N. The full InChI is InChI=1S/C37H55BN10O11/c1-23(35(54)47-17-7-9-29(47)38(58)59)43-33(52)25-12-14-26(15-13-25)45-46-31(50)11-4-2-3-10-30(49)41-16-6-5-8-27(36(55)56)44-34(53)28-18-24(20-40-22-39)19-37(57)42-21-32(51)48(28)37/h12-15,20,22-23,27-29,42,45,57-59H,2-11,16-19,21H2,1H3,(H2,39,40)(H,41,49)(H,43,52)(H,44,53)(H,46,50)(H,55,56)/b24-20-/t23-,27+,28+,29+,37?/m1/s1.
What are the key properties of (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid?
(2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid has a molecular weight of 826.72 g/mol, XLogP of -1.83, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,7Z)-7-[(aminomethylideneamino)methylidene]-8a-hydroxy-3-oxo-2,5,6,8-tetrahydro-1H-imidazo[1,2-a]pyridine-5-carbonyl]amino]-6-[[7-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-7-oxoheptanoyl]amino]hexanoic acid is sourced from PubChem (CID 174251230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).