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

C57H94N16O14 — CID 162665180

About (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 162665180) has the molecular formula C57H94N16O14 and a molecular weight of 1227.48 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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: 162665180
• Molecular Formula: C57H94N16O14
• Molecular Weight: 1227.48 g/mol
• Exact Mass: 1226.71
• IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](C[C@H]2CNC(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)CNC1=O
• InChI: InChI=1S/C57H94N16O14/c1-11-28(5)42-53(84)61-25-38(50(81)63-32(9)46(77)66-37(49(80)70-42)23-34-24-62-57(59)64-34)67-52(83)40(27-75)69-55(86)44(30(7)13-3)73-56(87)45(31(8)14-4)71-47(78)35(20-21-41(58)76)65-51(82)39(26-74)68-54(85)43(29(6)12-2)72-48(79)36(60-10)22-33-18-16-15-17-19-33/h15-19,28-32,34-40,42-45,60,74-75H,11-14,20-27H2,1-10H3,(H2,58,76)(H,61,84)(H,63,81)(H,65,82)(H,66,77)(H,67,83)(H,68,85)(H,69,86)(H,70,80)(H,71,78)(H,72,79)(H,73,87)(H3,59,62,64)/t28-,29-,30-,31-,32-,34-,35+,36+,37-,38+,39-,40-,42-,43-,44-,45+/m0/s1
• InChIKey: MICLISMKJYDQOF-CTAGGFQCSA-N
• XLogP: -5.07
• TPSA: 466.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.48
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 162665180) is (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](C[C@H]2CNC(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)CNC1=O.

What is the InChIKey of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 MICLISMKJYDQOF-CTAGGFQCSA-N. The full InChI is InChI=1S/C57H94N16O14/c1-11-28(5)42-53(84)61-25-38(50(81)63-32(9)46(77)66-37(49(80)70-42)23-34-24-62-57(59)64-34)67-52(83)40(27-75)69-55(86)44(30(7)13-3)73-56(87)45(31(8)14-4)71-47(78)35(20-21-41(58)76)65-51(82)39(26-74)68-54(85)43(29(6)12-2)72-48(79)36(60-10)22-33-18-16-15-17-19-33/h15-19,28-32,34-40,42-45,60,74-75H,11-14,20-27H2,1-10H3,(H2,58,76)(H,61,84)(H,63,81)(H,65,82)(H,66,77)(H,67,83)(H,68,85)(H,69,86)(H,70,80)(H,71,78)(H,72,79)(H,73,87)(H3,59,62,64)/t28-,29-,30-,31-,32-,34-,35+,36+,37-,38+,39-,40-,42-,43-,44-,45+/m0/s1.

What are the key properties of (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 1227.48 g/mol, XLogP of -5.07, 32 rotatable bonds, 17 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-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-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 162665180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).