(2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

C50H84N10O13S2 — CID 170254434

About (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

(2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (PubChem CID 170254434) has the molecular formula C50H84N10O13S2 and a molecular weight of 1097.41 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
• PubChem CID: 170254434
• Molecular Formula: C50H84N10O13S2
• Molecular Weight: 1097.41 g/mol
• Exact Mass: 1096.57
• IUPAC Name: (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
• SMILES: C=N/C1=C\C=C/CCSC[C@@H](C(=O)NC2CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(=O)CCSC1
• InChI: InChI=1S/C50H84N10O13S2/c1-6-32(4)43-48(71)56-37(47(70)54-33-14-20-60(21-15-33)27-42(66)55-35(45(51)68)11-12-40(64)53-19-13-38(62)44(67)39(63)28-61)30-74-24-9-7-8-10-34(52-5)29-75-25-16-41(65)59-50(17-22-73-23-18-50)49(72)57-36(26-31(2)3)46(69)58-43/h7-8,10,31-33,35-39,43-44,61-63,67H,5-6,9,11-30H2,1-4H3,(H2,51,68)(H,53,64)(H,54,70)(H,55,66)(H,56,71)(H,57,72)(H,58,69)(H,59,65)/b8-7-,34-10-/t32-,35+,36-,37-,38+,39+,43-,44-/m0/s1
• InChIKey: DTUJVNIBNKDHQL-WOFNSPRASA-N
• XLogP: -1.49
• TPSA: 352.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.41
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The IUPAC name of (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (CID 170254434) is (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The canonical SMILES for (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is C=N/C1=C\C=C/CCSC[C@@H](C(=O)NC2CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(=O)CCSC1.

What is the InChIKey of (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The InChIKey is DTUJVNIBNKDHQL-WOFNSPRASA-N. The full InChI is InChI=1S/C50H84N10O13S2/c1-6-32(4)43-48(71)56-37(47(70)54-33-14-20-60(21-15-33)27-42(66)55-35(45(51)68)11-12-40(64)53-19-13-38(62)44(67)39(63)28-61)30-74-24-9-7-8-10-34(52-5)29-75-25-16-41(65)59-50(17-22-73-23-18-50)49(72)57-36(26-31(2)3)46(69)58-43/h7-8,10,31-33,35-39,43-44,61-63,67H,5-6,9,11-30H2,1-4H3,(H2,51,68)(H,53,64)(H,54,70)(H,55,66)(H,56,71)(H,57,72)(H,58,69)(H,59,65)/b8-7-,34-10-/t32-,35+,36-,37-,38+,39+,43-,44-/m0/s1.

What are the key properties of (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

(2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide has a molecular weight of 1097.41 g/mol, XLogP of -1.49, 20 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-[[(13Z,15Z,21R,24S,27S)-24-[(2S)-butan-2-yl]-13-(methylideneamino)-27-(2-methylpropyl)-8,23,26,29-tetraoxo-3-oxa-11,19-dithia-7,22,25,28-tetrazaspiro[5.23]nonacosa-13,15-diene-21-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is sourced from PubChem (CID 170254434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).