tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C56H83N9O9 — CID 89448942

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 89448942) has the molecular formula C56H83N9O9 and a molecular weight of 1026.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 89448942
• Molecular Formula: C56H83N9O9
• Molecular Weight: 1026.33 g/mol
• Exact Mass: 1025.63
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)[C@@H](N)CCCNC(=O)CCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)C1
• InChI: InChI=1S/C56H83N9O9/c1-34-30-44(50(69)60-42-25-14-20-36-18-10-12-22-39(36)42)64(32-34)52(71)41(57)24-17-29-58-46(66)27-16-28-47(67)59-38-31-45(51(70)61-43-26-15-21-37-19-11-13-23-40(37)43)65(33-38)53(72)48(55(3,4)5)62-49(68)35(2)63(9)54(73)74-56(6,7)8/h10-13,18-19,22-23,34-35,38,41-45,48H,14-17,20-21,24-33,57H2,1-9H3,(H,58,66)(H,59,67)(H,60,69)(H,61,70)(H,62,68)/t34-,35-,38-,41-,42+,43+,44-,45-,48+/m0/s1
• InChIKey: NYVQPWOVRDMFBJ-KLEVAOOESA-N
• XLogP: 4.88
• TPSA: 241.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.33
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 89448942) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)[C@@H](N)CCCNC(=O)CCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is NYVQPWOVRDMFBJ-KLEVAOOESA-N. The full InChI is InChI=1S/C56H83N9O9/c1-34-30-44(50(69)60-42-25-14-20-36-18-10-12-22-39(36)42)64(32-34)52(71)41(57)24-17-29-58-46(66)27-16-28-47(67)59-38-31-45(51(70)61-43-26-15-21-37-19-11-13-23-40(37)43)65(33-38)53(72)48(55(3,4)5)62-49(68)35(2)63(9)54(73)74-56(6,7)8/h10-13,18-19,22-23,34-35,38,41-45,48H,14-17,20-21,24-33,57H2,1-9H3,(H,58,66)(H,59,67)(H,60,69)(H,61,70)(H,62,68)/t34-,35-,38-,41-,42+,43+,44-,45-,48+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1026.33 g/mol, XLogP of 4.88, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[(4S)-4-amino-5-[(2S,4S)-4-methyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 89448942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).