(8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide

C68H104N10O10 — CID 122467849

About (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide

(8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide (PubChem CID 122467849) has the molecular formula C68H104N10O10 and a molecular weight of 1221.64 g/mol. Its IUPAC name is (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide.

Molecular Properties

• Compound Name: (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide
• PubChem CID: 122467849
• Molecular Formula: C68H104N10O10
• Molecular Weight: 1221.64 g/mol
• Exact Mass: 1220.79
• IUPAC Name: (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide
• SMILES: C/C=C\C(=C=CCCCC(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NC)[C@@H](C)CC)C[C@H](NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Cc1ccccc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C68H104N10O10/c1-16-30-50(31-26-20-27-36-57(79)70-49(11)64(84)77(15)59(47(9)17-2)67(87)75(13)56(40-45(5)6)62(82)69-12)43-55(66(86)78-37-28-21-29-38-78)73-68(88)74-61(81)53(42-52-34-24-19-25-35-52)71-63(83)58(46(7)8)76(14)65(85)54(39-44(3)4)72-60(80)48(10)41-51-32-22-18-23-33-51/h16,18-19,22-26,30,32-35,44-49,53-56,58-59H,17,20-21,27-29,36-43H2,1-15H3,(H,69,82)(H,70,79)(H,71,83)(H,72,80)(H2,73,74,81,88)/b30-16-/t31?,47-,48-,49-,53-,54-,55-,56-,58-,59-/m0/s1
• InChIKey: ICPNZTWXNHCWIW-KTWFKILRSA-N
• XLogP: 7.03
• TPSA: 255.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.64
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide?

The IUPAC name of (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide (CID 122467849) is (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide.

What is the SMILES notation for (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide?

The canonical SMILES for (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide is C/C=C\C(=C=CCCCC(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)NC)[C@@H](C)CC)C[C@H](NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Cc1ccccc1)C(=O)N1CCCCC1.

What is the InChIKey of (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide?

The InChIKey is ICPNZTWXNHCWIW-KTWFKILRSA-N. The full InChI is InChI=1S/C68H104N10O10/c1-16-30-50(31-26-20-27-36-57(79)70-49(11)64(84)77(15)59(47(9)17-2)67(87)75(13)56(40-45(5)6)62(82)69-12)43-55(66(86)78-37-28-21-29-38-78)73-68(88)74-61(81)53(42-52-34-24-19-25-35-52)71-63(83)58(46(7)8)76(14)65(85)54(39-44(3)4)72-60(80)48(10)41-51-32-22-18-23-33-51/h16,18-19,22-26,30,32-35,44-49,53-56,58-59H,17,20-21,27-29,36-43H2,1-15H3,(H,69,82)(H,70,79)(H,71,83)(H,72,80)(H2,73,74,81,88)/b30-16-/t31?,47-,48-,49-,53-,54-,55-,56-,58-,59-/m0/s1.

What are the key properties of (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide?

(8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide has a molecular weight of 1221.64 g/mol, XLogP of 7.03, 33 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide is sourced from PubChem (CID 122467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).