benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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

C31H51N11O8 — CID 10876251

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 10876251) has the molecular formula C31H51N11O8 and a molecular weight of 705.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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: 10876251
• Molecular Formula: C31H51N11O8
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.39
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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
• SMILES: 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)C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C31H51N11O8/c1-17(2)14-22(27(46)40-24(18(3)4)28(47)41-42-30(48)37-19(5)25(44)36-15-23(32)43)38-26(45)21(12-9-13-35-29(33)34)39-31(49)50-16-20-10-7-6-8-11-20/h6-8,10-11,17-19,21-22,24H,9,12-16H2,1-5H3,(H2,32,43)(H,36,44)(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H4,33,34,35)(H2,37,42,48)/t19-,21-,22-,24-/m0/s1
• InChIKey: QPGAIIGEIAEEEV-CHLMOITFSA-N
• XLogP: -1.67
• TPSA: 303.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 10876251) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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)C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 QPGAIIGEIAEEEV-CHLMOITFSA-N. The full InChI is InChI=1S/C31H51N11O8/c1-17(2)14-22(27(46)40-24(18(3)4)28(47)41-42-30(48)37-19(5)25(44)36-15-23(32)43)38-26(45)21(12-9-13-35-29(33)34)39-31(49)50-16-20-10-7-6-8-11-20/h6-8,10-11,17-19,21-22,24H,9,12-16H2,1-5H3,(H2,32,43)(H,36,44)(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H4,33,34,35)(H2,37,42,48)/t19-,21-,22-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 705.82 g/mol, XLogP of -1.67, 19 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-[(2-amino-2-oxoethyl)amino]-1-oxopropan-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 10876251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).