benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride

C34H61ClN6O5 — CID 70524301

IUPACbenzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)N(C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C1(C)CCCCN1.Cl
InChIInChI=1S/C34H60N6O5.ClH/c1-6-8-22-43-31(44-23-9-7-2)29(18-15-20-37-32(35)36)40(34(5)19-13-14-21-38-34)30(41)28(24-26(3)4)39-33(42)45-25-27-16-11-10-12-17-27;/h10-12,16-17,26,28-29,31,38H,6-9,13-15,18-25H2,1-5H3,(H,39,42)(H4,35,36,37);1H/t28-,29-,34?;/m0./s1
InChIKeyIJMIJHGGWPTHPW-FMYHPINHSA-N
MW669.35 g/mol
LogP5.45
Rot. Bonds21

About benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride

benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (PubChem CID 70524301) has the molecular formula C34H61ClN6O5 and a molecular weight of 669.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
PubChem CID70524301
Molecular FormulaC34H61ClN6O5
Molecular Weight669.35 g/mol
Exact Mass668.44
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)N(C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C1(C)CCCCN1.Cl
InChIInChI=1S/C34H60N6O5.ClH/c1-6-8-22-43-31(44-23-9-7-2)29(18-15-20-37-32(35)36)40(34(5)19-13-14-21-38-34)30(41)28(24-26(3)4)39-33(42)45-25-27-16-11-10-12-17-27;/h10-12,16-17,26,28-29,31,38H,6-9,13-15,18-25H2,1-5H3,(H,39,42)(H4,35,36,37);1H/t28-,29-,34?;/m0./s1
InChIKeyIJMIJHGGWPTHPW-FMYHPINHSA-N
XLogP5.45
TPSA153.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.35
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[amino-(2-methylpiperidin-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
CID 70413648
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 163688495
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146
benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11410518
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (CID 70524301) is benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)N(C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C1(C)CCCCN1.Cl.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The InChIKey is IJMIJHGGWPTHPW-FMYHPINHSA-N. The full InChI is InChI=1S/C34H60N6O5.ClH/c1-6-8-22-43-31(44-23-9-7-2)29(18-15-20-37-32(35)36)40(34(5)19-13-14-21-38-34)30(41)28(24-26(3)4)39-33(42)45-25-27-16-11-10-12-17-27;/h10-12,16-17,26,28-29,31,38H,6-9,13-15,18-25H2,1-5H3,(H,39,42)(H4,35,36,37);1H/t28-,29-,34?;/m0./s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride has a molecular weight of 669.35 g/mol, XLogP of 5.45, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 70524301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).