(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

C61H103N9O12 — CID 163825097

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 163825097) has the molecular formula C61H103N9O12 and a molecular weight of 1154.55 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
• PubChem CID: 163825097
• Molecular Formula: C61H103N9O12
• Molecular Weight: 1154.55 g/mol
• Exact Mass: 1153.77
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)C[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N)CC(C)C)C(C)C
• InChI: InChI=1S/C61H103N9O12/c1-19-41(10)53(68(17)49(72)35-65(14)60(81)51(39(6)7)64-54(75)46(31-38(4)5)66(15)57(78)44(62)30-37(2)3)48(71)33-43(36-82-61(11,12)13)56(77)67(16)47(32-42-26-22-20-23-27-42)59(80)69(18)52(40(8)9)55(76)63-45(34-50(73)74)58(79)70-28-24-21-25-29-70/h20,22-23,26-27,37-41,43-47,51-53H,19,21,24-25,28-36,62H2,1-18H3,(H,63,76)(H,64,75)(H,73,74)/t41-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1
• InChIKey: HTJVXZDBBDQONJ-SFDUSLMLSA-N
• XLogP: 4.62
• TPSA: 269.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (CID 163825097) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is CC[C@H](C)[C@@H](C(=O)C[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCCC1)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N)CC(C)C)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?

The InChIKey is HTJVXZDBBDQONJ-SFDUSLMLSA-N. The full InChI is InChI=1S/C61H103N9O12/c1-19-41(10)53(68(17)49(72)35-65(14)60(81)51(39(6)7)64-54(75)46(31-38(4)5)66(15)57(78)44(62)30-37(2)3)48(71)33-43(36-82-61(11,12)13)56(77)67(16)47(32-42-26-22-20-23-27-42)59(80)69(18)52(40(8)9)55(76)63-45(34-50(73)74)58(79)70-28-24-21-25-29-70/h20,22-23,26-27,37-41,43-47,51-53H,19,21,24-25,28-36,62H2,1-18H3,(H,63,76)(H,64,75)(H,73,74)/t41-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 1154.55 g/mol, XLogP of 4.62, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 163825097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).