(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C53H80N12O17 — CID 90951978

About (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 90951978) has the molecular formula C53H80N12O17 and a molecular weight of 1157.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 90951978
• Molecular Formula: C53H80N12O17
• Molecular Weight: 1157.29 g/mol
• Exact Mass: 1156.58
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@H](C)O
• InChI: InChI=1S/C53H80N12O17/c1-8-30(6)41(49(76)63-42(31(7)67)48(75)57-24-39(69)58-36(23-38(54)68)46(73)61-37(25-66)50(77)78)62-44(71)34(59-45(72)35(22-28(2)3)60-47(74)40(55)43(70)29(4)5)20-15-21-65(53(80)82-27-33-18-13-10-14-19-33)51(56)64-52(79)81-26-32-16-11-9-12-17-32/h9-14,16-19,28-31,34-37,40-43,66-67,70H,8,15,20-27,55H2,1-7H3,(H2,54,68)(H,57,75)(H,58,69)(H,59,72)(H,60,74)(H,61,73)(H,62,71)(H,63,76)(H,77,78)(H2,56,64,79)/t30-,31-,34+,35-,36-,37-,40-,41-,42-,43+/m0/s1
• InChIKey: JFGAXBWOFXXZDW-VMEPVISZSA-N
• XLogP: -2.15
• TPSA: 465.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.29
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 90951978) is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is JFGAXBWOFXXZDW-VMEPVISZSA-N. The full InChI is InChI=1S/C53H80N12O17/c1-8-30(6)41(49(76)63-42(31(7)67)48(75)57-24-39(69)58-36(23-38(54)68)46(73)61-37(25-66)50(77)78)62-44(71)34(59-45(72)35(22-28(2)3)60-47(74)40(55)43(70)29(4)5)20-15-21-65(53(80)82-27-33-18-13-10-14-19-33)51(56)64-52(79)81-26-32-16-11-9-12-17-32/h9-14,16-19,28-31,34-37,40-43,66-67,70H,8,15,20-27,55H2,1-7H3,(H2,54,68)(H,57,75)(H,58,69)(H,59,72)(H,60,74)(H,61,73)(H,62,71)(H,63,76)(H,77,78)(H2,56,64,79)/t30-,31-,34+,35-,36-,37-,40-,41-,42-,43+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1157.29 g/mol, XLogP of -2.15, 33 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 90951978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).