[4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C99H150FN13O37 — CID 167299522

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 167299522) has the molecular formula C99H150FN13O37 and a molecular weight of 2133.34 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 167299522
• Molecular Formula: C99H150FN13O37
• Molecular Weight: 2133.34 g/mol
• Exact Mass: 2132.02
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)CC3
• InChI: InChI=1S/C99H150FN13O37/c1-5-99(136)68-52-74-87-66(54-113(74)95(132)67(68)60-149-96(99)133)85-70(17-16-65-62(4)69(100)53-73(107-87)84(65)85)109-98(135)150-59-63-12-14-64(15-13-63)105-92(129)71(10-9-23-104-97(101)134)108-94(131)86(61(2)3)110-93(130)72(106-81(122)11-7-6-8-26-112-82(123)20-21-83(112)124)18-19-79(120)103-25-29-138-31-33-140-35-37-142-39-41-144-43-45-146-47-49-148-51-50-147-48-46-145-44-42-143-40-38-141-36-34-139-32-30-137-28-22-80(121)102-24-27-111(55-75(116)88(125)90(127)77(118)57-114)56-76(117)89(126)91(128)78(119)58-115/h12-15,20-21,52-53,61,70-72,75-78,86,88-91,114-119,125-128,136H,5-11,16-19,22-51,54-60H2,1-4H3,(H,102,121)(H,103,120)(H,105,129)(H,106,122)(H,108,131)(H,109,135)(H,110,130)(H3,101,104,134)/t70-,71-,72-,75-,76-,77+,78+,86-,88+,89+,90+,91+,99-/m0/s1
• InChIKey: VNXHHCWYPPNLFC-LBBJQSPKSA-N
• XLogP: -3.80
• TPSA: 703.15 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 79
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.34
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 167299522) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)CC3.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is VNXHHCWYPPNLFC-LBBJQSPKSA-N. The full InChI is InChI=1S/C99H150FN13O37/c1-5-99(136)68-52-74-87-66(54-113(74)95(132)67(68)60-149-96(99)133)85-70(17-16-65-62(4)69(100)53-73(107-87)84(65)85)109-98(135)150-59-63-12-14-64(15-13-63)105-92(129)71(10-9-23-104-97(101)134)108-94(131)86(61(2)3)110-93(130)72(106-81(122)11-7-6-8-26-112-82(123)20-21-83(112)124)18-19-79(120)103-25-29-138-31-33-140-35-37-142-39-41-144-43-45-146-47-49-148-51-50-147-48-46-145-44-42-143-40-38-141-36-34-139-32-30-137-28-22-80(121)102-24-27-111(55-75(116)88(125)90(127)77(118)57-114)56-76(117)89(126)91(128)78(119)58-115/h12-15,20-21,52-53,61,70-72,75-78,86,88-91,114-119,125-128,136H,5-11,16-19,22-51,54-60H2,1-4H3,(H,102,121)(H,103,120)(H,105,129)(H,106,122)(H,108,131)(H,109,135)(H,110,130)(H3,101,104,134)/t70-,71-,72-,75-,76-,77+,78+,86-,88+,89+,90+,91+,99-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 2133.34 g/mol, XLogP of -3.80, 79 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 167299522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).