methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate

C75H135N13O19 — CID 140556722

About methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate

methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate (PubChem CID 140556722) has the molecular formula C75H135N13O19 and a molecular weight of 1522.98 g/mol. Its IUPAC name is methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
• PubChem CID: 140556722
• Molecular Formula: C75H135N13O19
• Molecular Weight: 1522.98 g/mol
• Exact Mass: 1522.00
• IUPAC Name: methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@H](C(=O)N(C)CC(=O)OC)[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](NC(=O)OC(C)(C)C)[C@@H](C)O
• InChI: InChI=1S/C75H135N13O19/c1-30-31-32-46(14)62(93)61(67(98)80-58(49(17)89)71(102)83(23)39-57(92)106-29)88(28)73(104)60(45(12)13)87(27)70(101)52(34-41(4)5)79-66(97)55(37-44(10)11)85(25)68(99)48(16)77-63(94)47(15)76-64(95)54(36-43(8)9)86(26)69(100)51(33-40(2)3)78-65(96)53(35-42(6)7)84(24)56(91)38-82(22)72(103)59(50(18)90)81-74(105)107-75(19,20)21/h30-31,40-55,58-62,89-90,93H,32-39H2,1-29H3,(H,76,95)(H,77,94)(H,78,96)(H,79,97)(H,80,98)(H,81,105)/b31-30+/t46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,58+,59+,60+,61+,62-/m1/s1
• InChIKey: NHPXDDUSHSBUEW-VPJDGABXSA-N
• XLogP: 2.18
• TPSA: 412.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.98
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate (CID 140556722) is methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@H](C(=O)N(C)CC(=O)OC)[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](NC(=O)OC(C)(C)C)[C@@H](C)O.

What is the InChIKey of methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The InChIKey is NHPXDDUSHSBUEW-VPJDGABXSA-N. The full InChI is InChI=1S/C75H135N13O19/c1-30-31-32-46(14)62(93)61(67(98)80-58(49(17)89)71(102)83(23)39-57(92)106-29)88(28)73(104)60(45(12)13)87(27)70(101)52(34-41(4)5)79-66(97)55(37-44(10)11)85(25)68(99)48(16)77-63(94)47(15)76-64(95)54(36-43(8)9)86(26)69(100)51(33-40(2)3)78-65(96)53(35-42(6)7)84(24)56(91)38-82(22)72(103)59(50(18)90)81-74(105)107-75(19,20)21/h30-31,40-55,58-62,89-90,93H,32-39H2,1-29H3,(H,76,95)(H,77,94)(H,78,96)(H,79,97)(H,80,98)(H,81,105)/b31-30+/t46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,58+,59+,60+,61+,62-/m1/s1.

What are the key properties of methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate has a molecular weight of 1522.98 g/mol, XLogP of 2.18, 43 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate is sourced from PubChem (CID 140556722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).