benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

C32H50N6O7 — CID 15308579

IUPACbenzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H50N6O7/c1-3-5-20-43-30(44-21-6-4-2)24(14-10-18-35-31(33)34)36-28(40)25-15-11-19-37(25)29(41)26-16-17-27(39)38(26)32(42)45-22-23-12-8-7-9-13-23/h7-9,12-13,24-26,30H,3-6,10-11,14-22H2,1-2H3,(H,36,40)(H4,33,34,35)/t24-,25-,26+/m0/s1
InChIKeyCUWOSMQYOUVMSN-KKUQBAQOSA-N
MW630.79 g/mol
LogP2.80
Rot. Bonds18

About benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 15308579) has the molecular formula C32H50N6O7 and a molecular weight of 630.79 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID15308579
Molecular FormulaC32H50N6O7
Molecular Weight630.79 g/mol
Exact Mass630.37
IUPAC Namebenzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H50N6O7/c1-3-5-20-43-30(44-21-6-4-2)24(14-10-18-35-31(33)34)36-28(40)25-15-11-19-37(25)29(41)26-16-17-27(39)38(26)32(42)45-22-23-12-8-7-9-13-23/h7-9,12-13,24-26,30H,3-6,10-11,14-22H2,1-2H3,(H,36,40)(H4,33,34,35)/t24-,25-,26+/m0/s1
InChIKeyCUWOSMQYOUVMSN-KKUQBAQOSA-N
XLogP2.80
TPSA178.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride
CID 22860224
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 131717414
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide
CID 22860222
benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870212
benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 54046003
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
CID 143925178
benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 139809488
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (CID 15308579) is benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is CUWOSMQYOUVMSN-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H50N6O7/c1-3-5-20-43-30(44-21-6-4-2)24(14-10-18-35-31(33)34)36-28(40)25-15-11-19-37(25)29(41)26-16-17-27(39)38(26)32(42)45-22-23-12-8-7-9-13-23/h7-9,12-13,24-26,30H,3-6,10-11,14-22H2,1-2H3,(H,36,40)(H4,33,34,35)/t24-,25-,26+/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 2.80, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 15308579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).