About (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid
(2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid (PubChem CID 161439127) has the molecular formula C88H138N14O27
and a molecular weight of 1824.14 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid.
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid (CID 161439127) is (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid is CC(C)C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)CC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)NCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCc1ccc(-c2nncnn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid?
The InChIKey is VZAPSCPYGOZREX-MBKOTHEFSA-N. The full InChI is InChI=1S/C88H138N14O27/c1-64(2)51-68(52-78(109)75(24-6-8-33-89)99-85(115)69(56-103)53-79(110)76(26-11-35-93-87(90)91)100-88(118)129-57-66-17-4-3-5-18-66)84(114)95-55-70(104)19-12-36-119-41-46-124-58-71(105)20-13-37-120-42-47-125-59-72(106)21-14-38-121-43-48-126-60-73(107)22-15-39-122-44-49-127-61-74(108)23-16-40-123-45-50-128-62-82(113)98-77(86(116)117)25-7-9-34-92-80(111)27-10-28-81(112)94-54-65-29-31-67(32-30-65)83-101-96-63-97-102-83/h3-5,17-18,29-32,63-64,68-69,75-77,103H,6-16,19-28,33-62,89H2,1-2H3,(H,92,111)(H,94,112)(H,95,114)(H,98,113)(H,99,115)(H,100,118)(H,116,117)(H4,90,91,93)/t68-,69+,75+,76+,77+/m1/s1.
What are the key properties of (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid?
(2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid has a molecular weight of 1824.14 g/mol, XLogP of 2.76, 84 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-[5-[2-[5-[2-[5-[2-[5-[2-[5-[[(2R,5S)-9-amino-5-[[(2S,5S)-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 161439127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).