tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate

C25H44N8O7 — CID 86597895

IUPACtert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
SMILESCn1ncc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C25H44N8O7/c1-23(2,3)38-20(35)27-13-11-12-15(18(34)29-16-14-28-33(10)17(16)26)30-19(31-21(36)39-24(4,5)6)32-22(37)40-25(7,8)9/h14-15H,11-13,26H2,1-10H3,(H,27,35)(H,29,34)(H2,30,31,32,36,37)/t15-/m0/s1
InChIKeyNFJDKNQOROHUIH-HNNXBMFYSA-N
MW568.68 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate (PubChem CID 86597895) has the molecular formula C25H44N8O7 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
PubChem CID86597895
Molecular FormulaC25H44N8O7
Molecular Weight568.68 g/mol
Exact Mass568.33
IUPAC Nametert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
SMILESCn1ncc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C25H44N8O7/c1-23(2,3)38-20(35)27-13-11-12-15(18(34)29-16-14-28-33(10)17(16)26)30-19(31-21(36)39-24(4,5)6)32-22(37)40-25(7,8)9/h14-15H,11-13,26H2,1-10H3,(H,27,35)(H,29,34)(H2,30,31,32,36,37)/t15-/m0/s1
InChIKeyNFJDKNQOROHUIH-HNNXBMFYSA-N
XLogP3.02
TPSA200.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 86597893
[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid
CID 68516677
[[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid
CID 87481939
tert-butyl N-[2-(5-amino-1-methylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86597875
tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
CID 86593418
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169466995
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
tert-butyl N-[5-(1-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384087
tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
CID 114517811
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate (CID 86597895) is tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate is Cn1ncc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate?
The InChIKey is NFJDKNQOROHUIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H44N8O7/c1-23(2,3)38-20(35)27-13-11-12-15(18(34)29-16-14-28-33(10)17(16)26)30-19(31-21(36)39-24(4,5)6)32-22(37)40-25(7,8)9/h14-15H,11-13,26H2,1-10H3,(H,27,35)(H,29,34)(H2,30,31,32,36,37)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate?
tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 86597895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).