(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid

C78H131N9O17 — CID 158709484

About (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid

(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid (PubChem CID 158709484) has the molecular formula C78H131N9O17 and a molecular weight of 1466.95 g/mol. Its IUPAC name is (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid
• PubChem CID: 158709484
• Molecular Formula: C78H131N9O17
• Molecular Weight: 1466.95 g/mol
• Exact Mass: 1465.97
• IUPAC Name: (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](CCCN(C)C(=O)OCc1ccccc1)NC)[C@H](C)COC)C(C)C
• InChI: InChI=1S/C78H131N9O17/c1-26-28-33-51(13)69(104-55(17)88)68(71(93)80-58(27-2)77(99)100)87(24)76(98)67(50(11)12)86(23)74(96)62(40-48(7)8)85(22)73(95)61(39-47(5)6)84(21)72(94)53(15)42-63(89)52(14)41-65(91)60(38-46(3)4)83(20)75(97)66(49(9)10)81-70(92)57(54(16)44-102-25)43-64(90)59(79-18)36-32-37-82(19)78(101)103-45-56-34-30-29-31-35-56/h26,28-31,34-35,46-54,57-62,66-69,79H,27,32-33,36-45H2,1-25H3,(H,80,93)(H,81,92)(H,99,100)/b28-26+/t51-,52-,53+,54-,57+,58+,59-,60+,61+,62+,66+,67+,68+,69-/m1/s1
• InChIKey: ZHQCKIPDQCFYBQ-IZTIIUQXSA-N
• XLogP: 8.26
• TPSA: 325.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.95
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid (CID 158709484) is (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](CCCN(C)C(=O)OCc1ccccc1)NC)[C@H](C)COC)C(C)C.

What is the InChIKey of (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

The InChIKey is ZHQCKIPDQCFYBQ-IZTIIUQXSA-N. The full InChI is InChI=1S/C78H131N9O17/c1-26-28-33-51(13)69(104-55(17)88)68(71(93)80-58(27-2)77(99)100)87(24)76(98)67(50(11)12)86(23)74(96)62(40-48(7)8)85(22)73(95)61(39-47(5)6)84(21)72(94)53(15)42-63(89)52(14)41-65(91)60(38-46(3)4)83(20)75(97)66(49(9)10)81-70(92)57(54(16)44-102-25)43-64(90)59(79-18)36-32-37-82(19)78(101)103-45-56-34-30-29-31-35-56/h26,28-31,34-35,46-54,57-62,66-69,79H,27,32-33,36-45H2,1-25H3,(H,80,93)(H,81,92)(H,99,100)/b28-26+/t51-,52-,53+,54-,57+,58+,59-,60+,61+,62+,66+,67+,68+,69-/m1/s1.

What are the key properties of (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid?

(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid has a molecular weight of 1466.95 g/mol, XLogP of 8.26, 48 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid is sourced from PubChem (CID 158709484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).