(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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

C59H97N15O15 — CID 122436414

About (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 122436414) has the molecular formula C59H97N15O15 and a molecular weight of 1256.51 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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: 122436414
• Molecular Formula: C59H97N15O15
• Molecular Weight: 1256.51 g/mol
• Exact Mass: 1255.73
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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: CCC(CC)[C@@H]1NC(=O)[C@H](C[C@H]2CN=C(N)N2)NC(=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](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O
• InChI: InChI=1S/C59H97N15O15/c1-12-29(6)43(71-50(80)38(62-11)24-34-20-18-17-19-21-34)54(84)68-40(27-75)52(82)66-37(22-23-42(60)77)49(79)70-45(31(8)14-3)56(86)72-44(30(7)13-2)55(85)69-41(28-76)53(83)73-46-33(10)89-58(88)47(35(15-4)16-5)74-51(81)39(25-36-26-63-59(61)65-36)67-48(78)32(9)64-57(46)87/h17-21,29-33,35-41,43-47,62,75-76H,12-16,22-28H2,1-11H3,(H2,60,77)(H,64,87)(H,66,82)(H,67,78)(H,68,84)(H,69,85)(H,70,79)(H,71,80)(H,72,86)(H,73,83)(H,74,81)(H3,61,63,65)/t29-,30-,31-,32-,33-,36-,37+,38+,39-,40-,41-,43-,44-,45+,46+,47-/m0/s1
• InChIKey: QFFDVXWYNOXTMS-ZUWPBFOOSA-N
• XLogP: -3.87
• TPSA: 463.29 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.51
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 122436414) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 CCC(CC)[C@@H]1NC(=O)[C@H](C[C@H]2CN=C(N)N2)NC(=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](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O.

What is the InChIKey of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 QFFDVXWYNOXTMS-ZUWPBFOOSA-N. The full InChI is InChI=1S/C59H97N15O15/c1-12-29(6)43(71-50(80)38(62-11)24-34-20-18-17-19-21-34)54(84)68-40(27-75)52(82)66-37(22-23-42(60)77)49(79)70-45(31(8)14-3)56(86)72-44(30(7)13-2)55(85)69-41(28-76)53(83)73-46-33(10)89-58(88)47(35(15-4)16-5)74-51(81)39(25-36-26-63-59(61)65-36)67-48(78)32(9)64-57(46)87/h17-21,29-33,35-41,43-47,62,75-76H,12-16,22-28H2,1-11H3,(H2,60,77)(H,64,87)(H,66,82)(H,67,78)(H,68,84)(H,69,85)(H,70,79)(H,71,80)(H,72,86)(H,73,83)(H,74,81)(H3,61,63,65)/t29-,30-,31-,32-,33-,36-,37+,38+,39-,40-,41-,43-,44-,45+,46+,47-/m0/s1.

What are the key properties of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 1256.51 g/mol, XLogP of -3.87, 33 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-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 122436414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).