(2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

C65H117N11O7 — CID 170003148

About (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 170003148) has the molecular formula C65H117N11O7 and a molecular weight of 1164.72 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 170003148
• Molecular Formula: C65H117N11O7
• Molecular Weight: 1164.72 g/mol
• Exact Mass: 1163.91
• IUPAC Name: (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: C=C(N[C@@H](CC)C(=O)N(C)CC(=C)N(C)[C@@H](CC(C)C)C(=O)NC(C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=C)NCC1=CC(C)C[C@@H](C=O)N1C)C(C)C)C(C[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C
• InChI: InChI=1S/C65H117N11O7/c1-27-29-30-45(13)36-54(74(24)65(83)59(44(11)12)76(26)63(81)57(70(19)20)33-42(7)8)50(18)67-53(28-2)62(80)71(21)38-47(15)72(22)55(31-40(3)4)61(79)69-58(43(9)10)64(82)75(25)56(32-41(5)6)60(78)68-49(17)48(16)66-37-51-34-46(14)35-52(39-77)73(51)23/h27,29,34,39-46,49,52-59,66-67H,15-16,18,28,30-33,35-38H2,1-14,17,19-26H3,(H,68,78)(H,69,79)/b29-27+/t45-,46?,49+,52+,53+,54?,55+,56+,57+,58?,59?/m1/s1
• InChIKey: OYGZGMQBUPKVKN-FBYBRIBESA-N
• XLogP: 7.51
• TPSA: 190.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.72
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 170003148) is (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is C=C(N[C@@H](CC)C(=O)N(C)CC(=C)N(C)[C@@H](CC(C)C)C(=O)NC(C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=C)NCC1=CC(C)C[C@@H](C=O)N1C)C(C)C)C(C[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C.

What is the InChIKey of (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is OYGZGMQBUPKVKN-FBYBRIBESA-N. The full InChI is InChI=1S/C65H117N11O7/c1-27-29-30-45(13)36-54(74(24)65(83)59(44(11)12)76(26)63(81)57(70(19)20)33-42(7)8)50(18)67-53(28-2)62(80)71(21)38-47(15)72(22)55(31-40(3)4)61(79)69-58(43(9)10)64(82)75(25)56(32-41(5)6)60(78)68-49(17)48(16)66-37-51-34-46(14)35-52(39-77)73(51)23/h27,29,34,39-46,49,52-59,66-67H,15-16,18,28,30-33,35-38H2,1-14,17,19-26H3,(H,68,78)(H,69,79)/b29-27+/t45-,46?,49+,52+,53+,54?,55+,56+,57+,58?,59?/m1/s1.

What are the key properties of (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 1164.72 g/mol, XLogP of 7.51, 37 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[(2S)-2-[[(5R,7E)-3-[[2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-methylnona-1,7-dien-2-yl]amino]butanoyl]-methylamino]prop-1-en-2-yl-methylamino]-N-[1-[[(2S)-1-[[(2S)-3-[[(2S)-2-formyl-1,4-dimethyl-3,4-dihydro-2H-pyridin-6-yl]methylamino]but-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 170003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).