2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

About 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide (PubChem CID 90673204) has the molecular formula C69H91Cl2N13O16 and a molecular weight of 1429.47 g/mol. Its IUPAC name is 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide.

Molecular Properties

Compound Name	2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
PubChem CID	90673204
Molecular Formula	C69H91Cl2N13O16
Molecular Weight	1429.47 g/mol
Exact Mass	1427.61
IUPAC Name	2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
SMILES	Cc1c2oc3c(C)c(NCc4ccc(Cl)c(Cl)c4)cc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChI	InChI=1S/C69H91Cl2N13O16/c1-30(2)49-66(94)83-23-17-19-43(83)64(92)79(13)28-45(85)81(15)55(32(5)6)68(96)98-36(11)51(62(90)75-49)77-60(88)39-26-42(73-27-38-21-22-40(70)41(71)25-38)34(9)58-53(39)74-54-47(48(72)57(87)35(10)59(54)100-58)61(89)78-52-37(12)99-69(97)56(33(7)8)82(16)46(86)29-80(14)65(93)44-20-18-24-84(44)67(95)50(31(3)4)76-63(52)91/h21-22,25-26,30-33,36-37,43-44,49-52,55-56,73H,17-20,23-24,27-29,72H2,1-16H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)/t36-,37-,43+,44+,49-,50-,51+,52+,55+,56+/m1/s1
InChIKey	GPHHXPJPPIWPPT-HCBOEHCISA-N
XLogP	3.64
TPSA	372.01 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	11
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The IUPAC name of 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide (CID 90673204) is 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide.

What is the SMILES notation for 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The canonical SMILES for 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide is Cc1c2oc3c(C)c(NCc4ccc(Cl)c(Cl)c4)cc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O.

What is the InChIKey of 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

The InChIKey is GPHHXPJPPIWPPT-HCBOEHCISA-N. The full InChI is InChI=1S/C69H91Cl2N13O16/c1-30(2)49-66(94)83-23-17-19-43(83)64(92)79(13)28-45(85)81(15)55(32(5)6)68(96)98-36(11)51(62(90)75-49)77-60(88)39-26-42(73-27-38-21-22-40(70)41(71)25-38)34(9)58-53(39)74-54-47(48(72)57(87)35(10)59(54)100-58)61(89)78-52-37(12)99-69(97)56(33(7)8)82(16)46(86)29-80(14)65(93)44-20-18-24-84(44)67(95)50(31(3)4)76-63(52)91/h21-22,25-26,30-33,36-37,43-44,49-52,55-56,73H,17-20,23-24,27-29,72H2,1-16H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)/t36-,37-,43+,44+,49-,50-,51+,52+,55+,56+/m1/s1.

What are the key properties of 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide?

Where does this data come from?

All data for 2-amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide is sourced from PubChem (CID 90673204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).