N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide

N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide (PubChem CID 167654052) has the molecular formula C57H72FN13O7S and a molecular weight of 1102.35 g/mol. Its IUPAC name is N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide.

Molecular Properties

Compound Name	N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide
PubChem CID	167654052
Molecular Formula	C57H72FN13O7S
Molecular Weight	1102.35 g/mol
Exact Mass	1101.54
IUPAC Name	N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide
SMILES	[C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2
InChI	InChI=1S/C57H72FN13O7S/c1-34-17-22-40-41(30-34)36(3)78-54-51(59)63-31-42(64-54)48-45(32-68(6)56(40)76)71(67-52(48)61-5)29-25-62-46(72)15-11-9-7-8-10-12-16-47(73)69-27-23-37(24-28-69)49(66-53(75)35(2)60-4)57(77)70-26-13-14-44(70)55-65-43(33-79-55)50(74)38-18-20-39(58)21-19-38/h17-22,30-31,35-37,43-44,49,60H,7-16,23-29,32-33H2,1-4,6H3,(H2,59,63)(H,62,72)(H,66,75)/t35-,36+,43?,44-,49-/m0/s1
InChIKey	NWXNUZSNWHKKKA-ZAYOXHCZSA-N
XLogP	6.60
TPSA	243.80 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	20
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.35
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide?

The IUPAC name of N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide (CID 167654052) is N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide.

What is the SMILES notation for N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide?

The canonical SMILES for N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide is [C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.

What is the InChIKey of N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide?

The InChIKey is NWXNUZSNWHKKKA-ZAYOXHCZSA-N. The full InChI is InChI=1S/C57H72FN13O7S/c1-34-17-22-40-41(30-34)36(3)78-54-51(59)63-31-42(64-54)48-45(32-68(6)56(40)76)71(67-52(48)61-5)29-25-62-46(72)15-11-9-7-8-10-12-16-47(73)69-27-23-37(24-28-69)49(66-53(75)35(2)60-4)57(77)70-26-13-14-44(70)55-65-43(33-79-55)50(74)38-18-20-39(58)21-19-38/h17-22,30-31,35-37,43-44,49,60H,7-16,23-29,32-33H2,1-4,6H3,(H2,59,63)(H,62,72)(H,66,75)/t35-,36+,43?,44-,49-/m0/s1.

What are the key properties of N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide?

Where does this data come from?

All data for N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide is sourced from PubChem (CID 167654052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).