(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

C63H96F2N12O15 — CID 167196783

About (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 167196783) has the molecular formula C63H96F2N12O15 and a molecular weight of 1299.53 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 167196783
• Molecular Formula: C63H96F2N12O15
• Molecular Weight: 1299.53 g/mol
• Exact Mass: 1298.71
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCc1ccc2ccccc2c1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC2(CC2CC(F)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C63H96F2N12O15/c1-12-31(5)47(72-53(82)41(67-11)23-21-37-20-22-38-18-16-17-19-39(38)26-37)57(86)70-43(29-78)55(84)69-42(24-25-46(66)80)54(83)73-49(33(7)14-3)59(88)74-48(32(6)13-2)58(87)71-44(30-79)56(85)75-51-36(10)92-61(90)50(34(8)15-4)76-62(91)63(28-40(63)27-45(64)65)77-52(81)35(9)68-60(51)89/h16-20,22,26,31-36,40-45,47-51,67,78-79H,12-15,21,23-25,27-30H2,1-11H3,(H2,66,80)(H,68,89)(H,69,84)(H,70,86)(H,71,87)(H,72,82)(H,73,83)(H,74,88)(H,75,85)(H,76,91)(H,77,81)/t31-,32-,33-,34-,35-,36-,40?,41+,42+,43-,44-,47-,48-,49+,50-,51+,63?/m0/s1
• InChIKey: IDKVYRCXTKMMHQ-VYKMJXJSSA-N
• XLogP: -0.35
• TPSA: 412.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.53
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 167196783) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](CCc1ccc2ccccc2c1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC2(CC2CC(F)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is IDKVYRCXTKMMHQ-VYKMJXJSSA-N. The full InChI is InChI=1S/C63H96F2N12O15/c1-12-31(5)47(72-53(82)41(67-11)23-21-37-20-22-38-18-16-17-19-39(38)26-37)57(86)70-43(29-78)55(84)69-42(24-25-46(66)80)54(83)73-49(33(7)14-3)59(88)74-48(32(6)13-2)58(87)71-44(30-79)56(85)75-51-36(10)92-61(90)50(34(8)15-4)76-62(91)63(28-40(63)27-45(64)65)77-52(81)35(9)68-60(51)89/h16-20,22,26,31-36,40-45,47-51,67,78-79H,12-15,21,23-25,27-30H2,1-11H3,(H2,66,80)(H,68,89)(H,69,84)(H,70,86)(H,71,87)(H,72,82)(H,73,83)(H,74,88)(H,75,85)(H,76,91)(H,77,81)/t31-,32-,33-,34-,35-,36-,40?,41+,42+,43-,44-,47-,48-,49+,50-,51+,63?/m0/s1.

What are the key properties of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1299.53 g/mol, XLogP of -0.35, 33 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 167196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).