tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H35N5O3 — CID 57154844

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(NC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)34-25(33)30-22(16-18-8-5-4-6-9-18)24(32)31-15-7-10-21(31)17-29-20-13-11-19(12-14-20)23(27)28/h4-6,8-9,11-14,21-22,29H,7,10,15-17H2,1-3H3,(H3,27,28)(H,30,33)/t21-,22-/m0/s1
InChIKeyFZSATXAXQHRUQJ-VXKWHMMOSA-N
MW465.60 g/mol
LogP3.51
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57154844) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID57154844
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(NC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)34-25(33)30-22(16-18-8-5-4-6-9-18)24(32)31-15-7-10-21(31)17-29-20-13-11-19(12-14-20)23(27)28/h4-6,8-9,11-14,21-22,29H,7,10,15-17H2,1-3H3,(H3,27,28)(H,30,33)/t21-,22-/m0/s1
InChIKeyFZSATXAXQHRUQJ-VXKWHMMOSA-N
XLogP3.51
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-((S)-1-phenyl-ethyl)-acetamide
CID 11416498
[1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 13809511
tert-butyl (R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24874915
N-[1-(4-Acetylamino-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 44348177
tert-butyl (R)-1-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 44442614
tert-butyl (R)-1-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylamino)-1-oxo-4-phenylbutan-2-ylcarbamate
CID 44442618
tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
CID 44523264
tert-butyl N-[(2R)-4-methyl-1-[4-[[4-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
CID 44523268
tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate
CID 44523269
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
CID 44523270
N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(4-carbamimidoylanilino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 70686318
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 70688429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57154844) is tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is [H]/N=C(\N)c1ccc(NC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FZSATXAXQHRUQJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-26(2,3)34-25(33)30-22(16-18-8-5-4-6-9-18)24(32)31-15-7-10-21(31)17-29-20-13-11-19(12-14-20)23(27)28/h4-6,8-9,11-14,21-22,29H,7,10,15-17H2,1-3H3,(H3,27,28)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 465.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylanilino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57154844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).