tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H52N8O10 — CID 125033116

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 125033116) has the molecular formula C34H52N8O10 and a molecular weight of 732.84 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 125033116
• Molecular Formula: C34H52N8O10
• Molecular Weight: 732.84 g/mol
• Exact Mass: 732.38
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)O)ccc12
• InChI: InChI=1S/C34H52N8O10/c1-17(2)13-23(41-33(50)52-34(5,6)7)29(47)40-24(16-43)30(48)42-27(19(4)44)31(49)39-22(9-8-12-37-32(35)36)28(46)38-20-10-11-21-18(3)14-26(45)51-25(21)15-20/h10-11,14-15,17,19,22-24,27,43-44H,8-9,12-13,16H2,1-7H3,(H,38,46)(H,39,49)(H,40,47)(H,41,50)(H,42,48)(H4,35,36,37)/t19-,22+,23-,24+,27-/m1/s1
• InChIKey: ZJNWKMRGENOMCV-BKIHGLLKSA-N
• XLogP: -0.14
• TPSA: 289.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 125033116) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)O)ccc12.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZJNWKMRGENOMCV-BKIHGLLKSA-N. The full InChI is InChI=1S/C34H52N8O10/c1-17(2)13-23(41-33(50)52-34(5,6)7)29(47)40-24(16-43)30(48)42-27(19(4)44)31(49)39-22(9-8-12-37-32(35)36)28(46)38-20-10-11-21-18(3)14-26(45)51-25(21)15-20/h10-11,14-15,17,19,22-24,27,43-44H,8-9,12-13,16H2,1-7H3,(H,38,46)(H,39,49)(H,40,47)(H,41,50)(H,42,48)(H4,35,36,37)/t19-,22+,23-,24+,27-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 732.84 g/mol, XLogP of -0.14, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 125033116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).