(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

C64H105N13O16 — CID 167196454

About (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 167196454) has the molecular formula C64H105N13O16 and a molecular weight of 1312.62 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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 167196454
• Molecular Formula: C64H105N13O16
• Molecular Weight: 1312.62 g/mol
• Exact Mass: 1311.78
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• SMILES: CCCCC(=O)NCCC1CC12NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC2=O
• InChI: InChI=1S/C64H105N13O16/c1-13-18-24-47(81)67-30-29-41-31-64(41)63(92)76-51(37(9)17-5)62(91)93-39(11)52(61(90)68-38(10)53(82)77-64)75-57(86)45(33-79)71-59(88)49(35(7)15-3)74-60(89)50(36(8)16-4)73-55(84)43(27-28-46(65)80)69-56(85)44(32-78)70-58(87)48(34(6)14-2)72-54(83)42(66-12)26-25-40-22-20-19-21-23-40/h19-23,34-39,41-45,48-52,66,78-79H,13-18,24-33H2,1-12H3,(H2,65,80)(H,67,81)(H,68,90)(H,69,85)(H,70,87)(H,71,88)(H,72,83)(H,73,84)(H,74,89)(H,75,86)(H,76,92)(H,77,82)/t34-,35-,36-,37-,38-,39-,41?,42+,43+,44-,45-,48-,49-,50+,51-,52+,64?/m0/s1
• InChIKey: IJLQUCLBUOOSHM-TVAJYIBASA-N
• XLogP: -1.46
• TPSA: 441.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.62
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 167196454) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is CCCCC(=O)NCCC1CC12NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC2=O.

What is the InChIKey of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is IJLQUCLBUOOSHM-TVAJYIBASA-N. The full InChI is InChI=1S/C64H105N13O16/c1-13-18-24-47(81)67-30-29-41-31-64(41)63(92)76-51(37(9)17-5)62(91)93-39(11)52(61(90)68-38(10)53(82)77-64)75-57(86)45(33-79)71-59(88)49(35(7)15-3)74-60(89)50(36(8)16-4)73-55(84)43(27-28-46(65)80)69-56(85)44(32-78)70-58(87)48(34(6)14-2)72-54(83)42(66-12)26-25-40-22-20-19-21-23-40/h19-23,34-39,41-45,48-52,66,78-79H,13-18,24-33H2,1-12H3,(H2,65,80)(H,67,81)(H,68,90)(H,69,85)(H,70,87)(H,71,88)(H,72,83)(H,73,84)(H,74,89)(H,75,86)(H,76,92)(H,77,82)/t34-,35-,36-,37-,38-,39-,41?,42+,43+,44-,45-,48-,49-,50+,51-,52+,64?/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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1312.62 g/mol, XLogP of -1.46, 37 rotatable bonds, 15 hydrogen bond donors, and 17 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]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-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-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 167196454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).