tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H43N5O6 — CID 175699066

IUPACtert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CCC(C#C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CO
InChIInChI=1S/C30H43N5O6/c1-8-11-20(9-2)16-22-17-23(14-13-21(22)18-36)33-26(37)24(12-10-15-32-28(31)39)34-27(38)25(19(3)4)35-29(40)41-30(5,6)7/h1-2,13-14,17,19-20,24-25,36H,10-12,15-16,18H2,3-7H3,(H,33,37)(H,34,38)(H,35,40)(H3,31,32,39)/t20?,24-,25-/m0/s1
InChIKeySTUSJSPSMUTQFR-PTOFZMKOSA-N
MW569.70 g/mol
LogP2.42
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 175699066) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID175699066
Molecular FormulaC30H43N5O6
Molecular Weight569.70 g/mol
Exact Mass569.32
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CCC(C#C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CO
InChIInChI=1S/C30H43N5O6/c1-8-11-20(9-2)16-22-17-23(14-13-21(22)18-36)33-26(37)24(12-10-15-32-28(31)39)34-27(38)25(19(3)4)35-29(40)41-30(5,6)7/h1-2,13-14,17,19-20,24-25,36H,10-12,15-16,18H2,3-7H3,(H,33,37)(H,34,38)(H,35,40)(H3,31,32,39)/t20?,24-,25-/m0/s1
InChIKeySTUSJSPSMUTQFR-PTOFZMKOSA-N
XLogP2.42
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]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

tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 172807087
tert-butyl N-[1-[[5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155320338
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155320824
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175196938
tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
prop-2-ynyl N-[[5-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-(chloromethyl)phenyl]methyl]-N-prop-2-ynylcarbamate
CID 155324893
butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 118476046
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918
5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
CID 167525362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 175699066) is tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCC(C#C)Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1CO.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is STUSJSPSMUTQFR-PTOFZMKOSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-8-11-20(9-2)16-22-17-23(14-13-21(22)18-36)33-26(37)24(12-10-15-32-28(31)39)34-27(38)25(19(3)4)35-29(40)41-30(5,6)7/h1-2,13-14,17,19-20,24-25,36H,10-12,15-16,18H2,3-7H3,(H,33,37)(H,34,38)(H,35,40)(H3,31,32,39)/t20?,24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 569.70 g/mol, XLogP of 2.42, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175699066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).