benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C35H51N7O6 — CID 118716195

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 118716195) has the molecular formula C35H51N7O6 and a molecular weight of 665.84 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 118716195
• Molecular Formula: C35H51N7O6
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.39
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C35H51N7O6/c1-22(2)19-29(30(43)20-31(44)40-27-16-9-14-25-13-7-8-15-26(25)27)41-32(45)23(3)39-33(46)28(17-10-18-38-34(36)37)42-35(47)48-21-24-11-5-4-6-12-24/h4-8,11-13,15,22-23,27-30,43H,9-10,14,16-21H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)(H4,36,37,38)/t23-,27?,28-,29-,30-/m0/s1
• InChIKey: CEQRTPBDAGFOND-ZPJFLFLXSA-N
• XLogP: 2.32
• TPSA: 210.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 118716195) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCc2ccccc21.

What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is CEQRTPBDAGFOND-ZPJFLFLXSA-N. The full InChI is InChI=1S/C35H51N7O6/c1-22(2)19-29(30(43)20-31(44)40-27-16-9-14-25-13-7-8-15-26(25)27)41-32(45)23(3)39-33(46)28(17-10-18-38-34(36)37)42-35(47)48-21-24-11-5-4-6-12-24/h4-8,11-13,15,22-23,27-30,43H,9-10,14,16-21H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)(H4,36,37,38)/t23-,27?,28-,29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 665.84 g/mol, XLogP of 2.32, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118716195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).