N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

C65H107N11O14 — CID 25033997

About N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (PubChem CID 25033997) has the molecular formula C65H107N11O14 and a molecular weight of 1266.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
• PubChem CID: 25033997
• Molecular Formula: C65H107N11O14
• Molecular Weight: 1266.63 g/mol
• Exact Mass: 1265.80
• IUPAC Name: N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C65H107N11O14/c1-20-38(16)51-61(85)70-47(34(8)9)57(81)67-44(31-42-28-24-23-25-29-42)56(80)66-43(22-3)55(79)72-50(37(14)15)65(89)90-41(19)54(64(88)74-51)76-62(86)52(39(17)21-2)73-60(84)49(36(12)13)69-59(83)48(35(10)11)71-63(87)53(40(18)77)75-58(82)46(33(6)7)68-45(78)30-26-27-32(4)5/h22-25,28-29,32-41,44,46-54,77H,20-21,26-27,30-31H2,1-19H3,(H,66,80)(H,67,81)(H,68,78)(H,69,83)(H,70,85)(H,71,87)(H,72,79)(H,73,84)(H,74,88)(H,75,82)(H,76,86)/b43-22-/t38-,39-,40+,41+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+/m0/s1
• InChIKey: ULDNGTZZQAFHLM-PIOBBVMRSA-N
• XLogP: 2.62
• TPSA: 366.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?

The IUPAC name of N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (CID 25033997) is N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.

What is the SMILES notation for N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?

The canonical SMILES for N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?

The InChIKey is ULDNGTZZQAFHLM-PIOBBVMRSA-N. The full InChI is InChI=1S/C65H107N11O14/c1-20-38(16)51-61(85)70-47(34(8)9)57(81)67-44(31-42-28-24-23-25-29-42)56(80)66-43(22-3)55(79)72-50(37(14)15)65(89)90-41(19)54(64(88)74-51)76-62(86)52(39(17)21-2)73-60(84)49(36(12)13)69-59(83)48(35(10)11)71-63(87)53(40(18)77)75-58(82)46(33(6)7)68-45(78)30-26-27-32(4)5/h22-25,28-29,32-41,44,46-54,77H,20-21,26-27,30-31H2,1-19H3,(H,66,80)(H,67,81)(H,68,78)(H,69,83)(H,70,85)(H,71,87)(H,72,79)(H,73,84)(H,74,88)(H,75,82)(H,76,86)/b43-22-/t38-,39-,40+,41+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?

N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide has a molecular weight of 1266.63 g/mol, XLogP of 2.62, 27 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 25033997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).