4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate

C55H58N6O13 — CID 159689307

IUPAC4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate
SMILESC#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NOC)cc1.C#CC#Cc1ccc(C(=O)O)cc1.CONC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29N3O6.C20H23N3O5.C11H6O2/c1-24(2,3)33-22(29)25-13-20(21(28)27-31-4)26-23(30)32-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;1-6-7-8-14-9-11-15(12-10-14)17(24)22-16(18(25)23-27-5)13-21-19(26)28-20(2,3)4;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-12,19-20H,13-14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28);1,9-12,16H,13H2,2-5H3,(H,21,26)(H,22,24)(H,23,25);1,5-8H,(H,12,13)/t20-;16-;/m00./s1
InChIKeyMWFAKHWCKRWKQJ-MMNYYIRNSA-N
MW1011.10 g/mol
LogP5.44
Rot. Bonds14

About 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate

4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate (PubChem CID 159689307) has the molecular formula C55H58N6O13 and a molecular weight of 1011.10 g/mol. Its IUPAC name is 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Name4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate
PubChem CID159689307
Molecular FormulaC55H58N6O13
Molecular Weight1011.10 g/mol
Exact Mass1010.41
IUPAC Name4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate
SMILESC#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NOC)cc1.C#CC#Cc1ccc(C(=O)O)cc1.CONC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29N3O6.C20H23N3O5.C11H6O2/c1-24(2,3)33-22(29)25-13-20(21(28)27-31-4)26-23(30)32-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;1-6-7-8-14-9-11-15(12-10-14)17(24)22-16(18(25)23-27-5)13-21-19(26)28-20(2,3)4;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-12,19-20H,13-14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28);1,9-12,16H,13H2,2-5H3,(H,21,26)(H,22,24)(H,23,25);1,5-8H,(H,12,13)/t20-;16-;/m00./s1
InChIKeyMWFAKHWCKRWKQJ-MMNYYIRNSA-N
XLogP5.44
TPSA258.05 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001011.10
LogP ≤ 55.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate 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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol
CID 161384206
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-trimethylsilylethoxycarbonylamino)propanoic acid
CID 156629622
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoylamino]propanoic acid
CID 138611833
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate?
The IUPAC name of 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate (CID 159689307) is 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate.
What is the SMILES notation for 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate?
The canonical SMILES for 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate is C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NOC)cc1.C#CC#Cc1ccc(C(=O)O)cc1.CONC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate?
The InChIKey is MWFAKHWCKRWKQJ-MMNYYIRNSA-N. The full InChI is InChI=1S/C24H29N3O6.C20H23N3O5.C11H6O2/c1-24(2,3)33-22(29)25-13-20(21(28)27-31-4)26-23(30)32-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;1-6-7-8-14-9-11-15(12-10-14)17(24)22-16(18(25)23-27-5)13-21-19(26)28-20(2,3)4;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-12,19-20H,13-14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28);1,9-12,16H,13H2,2-5H3,(H,21,26)(H,22,24)(H,23,25);1,5-8H,(H,12,13)/t20-;16-;/m00./s1.
What are the key properties of 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate?
4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate has a molecular weight of 1011.10 g/mol, XLogP of 5.44, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 159689307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).