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

C62H86N12O16 — CID 73345383

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

2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide (PubChem CID 73345383) has the molecular formula C62H86N12O16 and a molecular weight of 1255.44 g/mol. Its IUPAC name is 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• PubChem CID: 73345383
• Molecular Formula: C62H86N12O16
• Molecular Weight: 1255.44 g/mol
• Exact Mass: 1254.63
• IUPAC Name: 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C62H86N12O16/c1-15-29(7)44-59(84)73-23-17-19-36(73)57(82)71(13)25-38(75)64-42(27(3)4)61(86)88-33(11)46(55(80)67-44)69-53(78)35-22-21-31(9)51-48(35)66-49-40(41(63)50(77)32(10)52(49)90-51)54(79)70-47-34(12)89-62(87)43(28(5)6)65-39(76)26-72(14)58(83)37-20-18-24-74(37)60(85)45(30(8)16-2)68-56(47)81/h21-22,27-30,33-34,36-37,42-47H,15-20,23-26,63H2,1-14H3,(H,64,75)(H,65,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)/t29-,30-,33-,34-,36+,37+,42+,43+,44-,45-,46+,47+/m1/s1
• InChIKey: HFFOYFOCZZLABB-JPTGENBPSA-N
• XLogP: 0.82
• TPSA: 377.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.44
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide (CID 73345383) is 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide.

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

The canonical SMILES for 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is HFFOYFOCZZLABB-JPTGENBPSA-N. The full InChI is InChI=1S/C62H86N12O16/c1-15-29(7)44-59(84)73-23-17-19-36(73)57(82)71(13)25-38(75)64-42(27(3)4)61(86)88-33(11)46(55(80)67-44)69-53(78)35-22-21-31(9)51-48(35)66-49-40(41(63)50(77)32(10)52(49)90-51)54(79)70-47-34(12)89-62(87)43(28(5)6)65-39(76)26-72(14)58(83)37-20-18-24-74(37)60(85)45(30(8)16-2)68-56(47)81/h21-22,27-30,33-34,36-37,42-47H,15-20,23-26,63H2,1-14H3,(H,64,75)(H,65,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)/t29-,30-,33-,34-,36+,37+,42+,43+,44-,45-,46+,47+/m1/s1.

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

2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide has a molecular weight of 1255.44 g/mol, XLogP of 0.82, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-N,9-N-bis[(3R,6S,7R,10S,16S)-3-[(2R)-butan-2-yl]-7,14-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide is sourced from PubChem (CID 73345383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).