benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate

C43H51N9O10 — CID 101194309

IUPACbenzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)CCNC(=O)[C@H]1C[C@H](NC(=O)[C@H]2C[C@H](NC(=O)[C@H]3C[C@H](NC=O)CN3C(=O)OCc3ccccc3)CN2C(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N9O10/c44-37(45)16-17-46-38(54)34-19-32(22-51(34)42(58)61-25-29-12-6-2-7-13-29)48-40(56)36-20-33(23-52(36)43(59)62-26-30-14-8-3-9-15-30)49-39(55)35-18-31(47-27-53)21-50(35)41(57)60-24-28-10-4-1-5-11-28/h1-15,27,31-36H,16-26H2,(H3,44,45)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t31-,32-,33-,34+,35+,36+/m0/s1
InChIKeyTULBMPPYGXIPON-FRMKCVIWSA-N
MW853.93 g/mol
LogP1.75
Rot. Bonds16

About benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate

benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate (PubChem CID 101194309) has the molecular formula C43H51N9O10 and a molecular weight of 853.93 g/mol. Its IUPAC name is benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate
PubChem CID101194309
Molecular FormulaC43H51N9O10
Molecular Weight853.93 g/mol
Exact Mass853.38
IUPAC Namebenzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)CCNC(=O)[C@H]1C[C@H](NC(=O)[C@H]2C[C@H](NC(=O)[C@H]3C[C@H](NC=O)CN3C(=O)OCc3ccccc3)CN2C(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N9O10/c44-37(45)16-17-46-38(54)34-19-32(22-51(34)42(58)61-25-29-12-6-2-7-13-29)48-40(56)36-20-33(23-52(36)43(59)62-26-30-14-8-3-9-15-30)49-39(55)35-18-31(47-27-53)21-50(35)41(57)60-24-28-10-4-1-5-11-28/h1-15,27,31-36H,16-26H2,(H3,44,45)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t31-,32-,33-,34+,35+,36+/m0/s1
InChIKeyTULBMPPYGXIPON-FRMKCVIWSA-N
XLogP1.75
TPSA254.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.93
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate with MolForge

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Related Compounds

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benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
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CID 71461850
dimethyl (E)-2-[(Z)-[amino-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]amino]oxybut-2-enedioate
CID 23626309
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CID 126009936
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
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(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate (CID 101194309) is benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate is [H]/N=C(\N)CCNC(=O)[C@H]1C[C@H](NC(=O)[C@H]2C[C@H](NC(=O)[C@H]3C[C@H](NC=O)CN3C(=O)OCc3ccccc3)CN2C(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate?
The InChIKey is TULBMPPYGXIPON-FRMKCVIWSA-N. The full InChI is InChI=1S/C43H51N9O10/c44-37(45)16-17-46-38(54)34-19-32(22-51(34)42(58)61-25-29-12-6-2-7-13-29)48-40(56)36-20-33(23-52(36)43(59)62-26-30-14-8-3-9-15-30)49-39(55)35-18-31(47-27-53)21-50(35)41(57)60-24-28-10-4-1-5-11-28/h1-15,27,31-36H,16-26H2,(H3,44,45)(H,46,54)(H,47,53)(H,48,56)(H,49,55)/t31-,32-,33-,34+,35+,36+/m0/s1.
What are the key properties of benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate?
benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate has a molecular weight of 853.93 g/mol, XLogP of 1.75, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate is sourced from PubChem (CID 101194309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).