tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C20H39N9O5 — CID 73350270

About tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 73350270) has the molecular formula C20H39N9O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 73350270
• Molecular Formula: C20H39N9O5
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.31
• IUPAC Name: tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C20H39N9O5/c1-12(15(31)28-13(11-30)7-5-9-25-17(21)22)27-16(32)14(8-6-10-26-18(23)24)29-19(33)34-20(2,3)4/h11-14H,5-10H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)(H4,21,22,25)(H4,23,24,26)/t12-,13-,14+/m0/s1
• InChIKey: XFLRVTGQQXNXBT-MELADBBJSA-N
• XLogP: -1.82
• TPSA: 242.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 73350270) is tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is XFLRVTGQQXNXBT-MELADBBJSA-N. The full InChI is InChI=1S/C20H39N9O5/c1-12(15(31)28-13(11-30)7-5-9-25-17(21)22)27-16(32)14(8-6-10-26-18(23)24)29-19(33)34-20(2,3)4/h11-14H,5-10H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)(H4,21,22,25)(H4,23,24,26)/t12-,13-,14+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 485.59 g/mol, XLogP of -1.82, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 73350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).