(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167544387) has the molecular formula C56H69FN12O9S and a molecular weight of 1105.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name	(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID	167544387
Molecular Formula	C56H69FN12O9S
Molecular Weight	1105.31 g/mol
Exact Mass	1104.50
IUPAC Name	(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILES	[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N
InChI	InChI=1S/C56H69FN12O9S/c1-33-9-14-40-41(28-33)35(3)78-45-29-38(30-62-51(45)58)48-42(31-66(6)55(40)74)65-69(52(48)60-5)23-19-61-46(70)17-24-76-26-27-77-25-18-47(71)67-21-15-36(16-22-67)49(64-53(73)34(2)59-4)56(75)68-20-7-8-44(68)54-63-43(32-79-54)50(72)37-10-12-39(57)13-11-37/h9-14,28-30,34-36,43-44,49,59H,7-8,15-27,31-32H2,1-4,6H3,(H2,58,62)(H,61,70)(H,64,73)/t34-,35+,43?,44-,49-/m0/s1
InChIKey	VYUZOBFTMJHHMU-XCMIGPAISA-N
XLogP	4.90
TPSA	249.37 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	20
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.31
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167544387) is (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is [C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.

What is the InChIKey of (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is VYUZOBFTMJHHMU-XCMIGPAISA-N. The full InChI is InChI=1S/C56H69FN12O9S/c1-33-9-14-40-41(28-33)35(3)78-45-29-38(30-62-51(45)58)48-42(31-66(6)55(40)74)65-69(52(48)60-5)23-19-61-46(70)17-24-76-26-27-77-25-18-47(71)67-21-15-36(16-22-67)49(64-53(73)34(2)59-4)56(75)68-20-7-8-44(68)54-63-43(32-79-54)50(72)37-10-12-39(57)13-11-37/h9-14,28-30,34-36,43-44,49,59H,7-8,15-27,31-32H2,1-4,6H3,(H2,58,62)(H,61,70)(H,64,73)/t34-,35+,43?,44-,49-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

Where does this data come from?

All data for (2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167544387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).