benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C34H57N11O8 — CID 11061638

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H57N11O8/c1-18(2)16-24(40-28(47)23(14-11-15-38-32(36)37)41-34(52)53-17-22-12-9-8-10-13-22)29(48)42-26(20(5)6)31(50)44-45-33(51)43-25(19(3)4)30(49)39-21(7)27(35)46/h8-10,12-13,18-21,23-26H,11,14-17H2,1-7H3,(H2,35,46)(H,39,49)(H,40,47)(H,41,52)(H,42,48)(H,44,50)(H4,36,37,38)(H2,43,45,51)/t21-,23-,24-,25-,26-/m0/s1
InChIKeyOILQRSUIXCAKPE-GKKOWRRISA-N
MW747.90 g/mol
LogP-0.65
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 11061638) has the molecular formula C34H57N11O8 and a molecular weight of 747.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID11061638
Molecular FormulaC34H57N11O8
Molecular Weight747.90 g/mol
Exact Mass747.44
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H57N11O8/c1-18(2)16-24(40-28(47)23(14-11-15-38-32(36)37)41-34(52)53-17-22-12-9-8-10-13-22)29(48)42-26(20(5)6)31(50)44-45-33(51)43-25(19(3)4)30(49)39-21(7)27(35)46/h8-10,12-13,18-21,23-26H,11,14-17H2,1-7H3,(H2,35,46)(H,39,49)(H,40,47)(H,41,52)(H,42,48)(H,44,50)(H4,36,37,38)(H2,43,45,51)/t21-,23-,24-,25-,26-/m0/s1
InChIKeyOILQRSUIXCAKPE-GKKOWRRISA-N
XLogP-0.65
TPSA303.35 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 5-0.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 11061638) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is OILQRSUIXCAKPE-GKKOWRRISA-N. The full InChI is InChI=1S/C34H57N11O8/c1-18(2)16-24(40-28(47)23(14-11-15-38-32(36)37)41-34(52)53-17-22-12-9-8-10-13-22)29(48)42-26(20(5)6)31(50)44-45-33(51)43-25(19(3)4)30(49)39-21(7)27(35)46/h8-10,12-13,18-21,23-26H,11,14-17H2,1-7H3,(H2,35,46)(H,39,49)(H,40,47)(H,41,52)(H,42,48)(H,44,50)(H4,36,37,38)(H2,43,45,51)/t21-,23-,24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 747.90 g/mol, XLogP of -0.65, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11061638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).