2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid

C69H125N13O17 — CID 173025166

About 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid

2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid (PubChem CID 173025166) has the molecular formula C69H125N13O17 and a molecular weight of 1408.83 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid
• PubChem CID: 173025166
• Molecular Formula: C69H125N13O17
• Molecular Weight: 1408.83 g/mol
• Exact Mass: 1407.93
• IUPAC Name: 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@H](C(=O)N(C)CC(=O)O)[C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](N)[C@@H](C)O
• InChI: InChI=1S/C69H125N13O17/c1-26-27-28-42(14)58(88)57(63(93)75-55(46(18)84)68(98)77(20)35-53(86)87)82(25)69(99)56(41(12)13)81(24)66(96)48(30-37(4)5)74-62(92)51(33-40(10)11)79(22)64(94)44(16)72-59(89)43(15)71-60(90)50(32-39(8)9)80(23)65(95)47(29-36(2)3)73-61(91)49(31-38(6)7)78(21)52(85)34-76(19)67(97)54(70)45(17)83/h26-27,36-51,54-58,83-84,88H,28-35,70H2,1-25H3,(H,71,90)(H,72,89)(H,73,91)(H,74,92)(H,75,93)(H,86,87)/t42-,43+,44-,45-,46-,47+,48+,49+,50+,51+,54+,55+,56+,57+,58-/m1/s1
• InChIKey: ZCNJCQKTIXRAKI-QPNKZYDWSA-N
• XLogP: 0.53
• TPSA: 411.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.83
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	10
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 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid (CID 173025166) is 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid is CC=CC[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@H](C(=O)N(C)CC(=O)O)[C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](N)[C@@H](C)O.

What is the InChIKey of 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid?

The InChIKey is ZCNJCQKTIXRAKI-QPNKZYDWSA-N. The full InChI is InChI=1S/C69H125N13O17/c1-26-27-28-42(14)58(88)57(63(93)75-55(46(18)84)68(98)77(20)35-53(86)87)82(25)69(99)56(41(12)13)81(24)66(96)48(30-37(4)5)74-62(92)51(33-40(10)11)79(22)64(94)44(16)72-59(89)43(15)71-60(90)50(32-39(8)9)80(23)65(95)47(29-36(2)3)73-61(91)49(31-38(6)7)78(21)52(85)34-76(19)67(97)54(70)45(17)83/h26-27,36-51,54-58,83-84,88H,28-35,70H2,1-25H3,(H,71,90)(H,72,89)(H,73,91)(H,74,92)(H,75,93)(H,86,87)/t42-,43+,44-,45-,46-,47+,48+,49+,50+,51+,54+,55+,56+,57+,58-/m1/s1.

What are the key properties of 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid?

2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid has a molecular weight of 1408.83 g/mol, XLogP of 0.53, 42 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[(2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoyl]-methylamino]acetic acid is sourced from PubChem (CID 173025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).