(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

C62H101N13O16 — CID 167196562

About (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 167196562) has the molecular formula C62H101N13O16 and a molecular weight of 1284.56 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 167196562
• Molecular Formula: C62H101N13O16
• Molecular Weight: 1284.56 g/mol
• Exact Mass: 1283.75
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)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)N[C@@]2(C[C@H]2CCN2CCOCC2)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/C62H101N13O16/c1-12-33(5)46(70-53(81)42(64-11)29-39-19-17-16-18-20-39)56(84)67-43(31-76)54(82)66-41(21-22-45(63)78)52(80)69-48(35(7)14-3)58(86)71-47(34(6)13-2)57(85)68-44(32-77)55(83)72-50-38(10)91-60(88)49(36(8)15-4)73-61(89)62(74-51(79)37(9)65-59(50)87)30-40(62)23-24-75-25-27-90-28-26-75/h16-20,33-38,40-44,46-50,64,76-77H,12-15,21-32H2,1-11H3,(H2,63,78)(H,65,87)(H,66,82)(H,67,84)(H,68,85)(H,69,80)(H,70,81)(H,71,86)(H,72,83)(H,73,89)(H,74,79)/t33-,34-,35-,36-,37-,38-,40+,41+,42+,43-,44-,46-,47-,48+,49-,50+,62+/m0/s1
• InChIKey: WASHIHPYTWNUPJ-LTFLCNHBSA-N
• XLogP: -2.82
• TPSA: 425.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.56
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 167196562) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)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)N[C@@]2(C[C@H]2CCN2CCOCC2)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-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is WASHIHPYTWNUPJ-LTFLCNHBSA-N. The full InChI is InChI=1S/C62H101N13O16/c1-12-33(5)46(70-53(81)42(64-11)29-39-19-17-16-18-20-39)56(84)67-43(31-76)54(82)66-41(21-22-45(63)78)52(80)69-48(35(7)14-3)58(86)71-47(34(6)13-2)57(85)68-44(32-77)55(83)72-50-38(10)91-60(88)49(36(8)15-4)73-61(89)62(74-51(79)37(9)65-59(50)87)30-40(62)23-24-75-25-27-90-28-26-75/h16-20,33-38,40-44,46-50,64,76-77H,12-15,21-32H2,1-11H3,(H2,63,78)(H,65,87)(H,66,82)(H,67,84)(H,68,85)(H,69,80)(H,70,81)(H,71,86)(H,72,83)(H,73,89)(H,74,79)/t33-,34-,35-,36-,37-,38-,40+,41+,42+,43-,44-,46-,47-,48+,49-,50+,62+/m0/s1.

What are the key properties of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1284.56 g/mol, XLogP of -2.82, 33 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 167196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).