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

C58H95N13O15 — CID 167195763

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

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 167195763) has the molecular formula C58H95N13O15 and a molecular weight of 1214.47 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 167195763
• Molecular Formula: C58H95N13O15
• Molecular Weight: 1214.47 g/mol
• Exact Mass: 1213.71
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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]2CCN)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/C58H95N13O15/c1-12-29(5)42(67-49(77)38(61-11)25-35-19-17-16-18-20-35)52(80)64-39(27-72)50(78)63-37(21-22-41(60)74)48(76)66-44(31(7)14-3)54(82)68-43(30(6)13-2)53(81)65-40(28-73)51(79)69-46-34(10)86-56(84)45(32(8)15-4)70-57(85)58(26-36(58)23-24-59)71-47(75)33(9)62-55(46)83/h16-20,29-34,36-40,42-46,61,72-73H,12-15,21-28,59H2,1-11H3,(H2,60,74)(H,62,83)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)(H,68,82)(H,69,79)(H,70,85)(H,71,75)/t29-,30-,31-,32-,33-,34-,36+,37+,38+,39-,40-,42-,43-,44+,45-,46+,58+/m0/s1
• InChIKey: UVBSQPDWAMRWFS-MCNVVAHRSA-N
• XLogP: -3.20
• TPSA: 438.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.47
LogP ≤ 5	-3.20
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-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide (CID 167195763) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-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]2CCN)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)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is UVBSQPDWAMRWFS-MCNVVAHRSA-N. The full InChI is InChI=1S/C58H95N13O15/c1-12-29(5)42(67-49(77)38(61-11)25-35-19-17-16-18-20-35)52(80)64-39(27-72)50(78)63-37(21-22-41(60)74)48(76)66-44(31(7)14-3)54(82)68-43(30(6)13-2)53(81)65-40(28-73)51(79)69-46-34(10)86-56(84)45(32(8)15-4)70-57(85)58(26-36(58)23-24-59)71-47(75)33(9)62-55(46)83/h16-20,29-34,36-40,42-46,61,72-73H,12-15,21-28,59H2,1-11H3,(H2,60,74)(H,62,83)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)(H,68,82)(H,69,79)(H,70,85)(H,71,75)/t29-,30-,31-,32-,33-,34-,36+,37+,38+,39-,40-,42-,43-,44+,45-,46+,58+/m0/s1.

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

(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1214.47 g/mol, XLogP of -3.20, 32 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-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-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)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 167195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).