(5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide

C50H80N10O12S2 — CID 170252403

About (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide

(5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide (PubChem CID 170252403) has the molecular formula C50H80N10O12S2 and a molecular weight of 1077.38 g/mol. Its IUPAC name is (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide
• PubChem CID: 170252403
• Molecular Formula: C50H80N10O12S2
• Molecular Weight: 1077.38 g/mol
• Exact Mass: 1076.54
• IUPAC Name: (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide
• SMILES: C=NC(=O)CN1CCC(NC(=O)[C@@H]2CSCc3cccc(n3)CSCCC(=O)NC3(CCN(C(=O)CCCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)CC3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)CC1
• InChI: InChI=1S/C50H80N10O12S2/c1-6-32(4)44-48(71)55-37(47(70)54-33-14-20-59(21-15-33)26-42(66)51-5)30-74-29-35-10-7-9-34(53-35)28-73-24-16-41(65)58-50(49(72)56-36(25-31(2)3)46(69)57-44)17-22-60(23-18-50)43(67)12-8-11-40(64)52-19-13-38(62)45(68)39(63)27-61/h7,9-10,31-33,36-39,44-45,61-63,68H,5-6,8,11-30H2,1-4H3,(H,52,64)(H,54,70)(H,55,71)(H,56,72)(H,57,69)(H,58,65)/t32-,36-,37-,38+,39+,44-,45-/m0/s1
• InChIKey: UCMHZKORRCFDIG-KVEGRXTBSA-N
• XLogP: -0.46
• TPSA: 321.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.38
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide?

The IUPAC name of (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide (CID 170252403) is (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide.

What is the SMILES notation for (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide?

The canonical SMILES for (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide is C=NC(=O)CN1CCC(NC(=O)[C@@H]2CSCc3cccc(n3)CSCCC(=O)NC3(CCN(C(=O)CCCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)CC3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)CC1.

What is the InChIKey of (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide?

The InChIKey is UCMHZKORRCFDIG-KVEGRXTBSA-N. The full InChI is InChI=1S/C50H80N10O12S2/c1-6-32(4)44-48(71)55-37(47(70)54-33-14-20-59(21-15-33)26-42(66)51-5)30-74-29-35-10-7-9-34(53-35)28-73-24-16-41(65)58-50(49(72)56-36(25-31(2)3)46(69)57-44)17-22-60(23-18-50)43(67)12-8-11-40(64)52-19-13-38(62)45(68)39(63)27-61/h7,9-10,31-33,36-39,44-45,61-63,68H,5-6,8,11-30H2,1-4H3,(H,52,64)(H,54,70)(H,55,71)(H,56,72)(H,57,69)(H,58,65)/t32-,36-,37-,38+,39+,44-,45-/m0/s1.

What are the key properties of (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide?

(5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide has a molecular weight of 1077.38 g/mol, XLogP of -0.46, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S)-8-[(2S)-butan-2-yl]-N-[1-[2-(methylideneamino)-2-oxoethyl]piperidin-4-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-1'-[5-oxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]spiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 170252403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).