2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

C81H129N17O13 — CID 138496731

About 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (PubChem CID 138496731) has the molecular formula C81H129N17O13 and a molecular weight of 1549.03 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• PubChem CID: 138496731
• Molecular Formula: C81H129N17O13
• Molecular Weight: 1549.03 g/mol
• Exact Mass: 1548.00
• IUPAC Name: 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CC2(N)C3CCCCCCC(C3)C2(C)C4)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C81H129N17O13/c1-16-51(8)71(97(13)78(106)69(49(4)5)94-77(105)70(50(6)7)96(11)12)65(108-14)44-67(100)98-36-22-26-64(98)72(109-15)52(9)73(101)89-58(47-87-95-84)41-53-27-30-57(31-28-53)88-75(103)60(25-21-34-86-79(82)107)92-76(104)68(48(2)3)93-66(99)33-37-110-39-40-111-38-35-85-74(102)54-29-32-59-61(42-54)91-63-46-81(83)56-24-20-18-17-19-23-55(43-56)80(81,10)45-62(63)90-59/h27-32,42,48-52,55-56,58,60,64-65,68-72H,16-26,33-41,43-47,83H2,1-15H3,(H,85,102)(H,88,103)(H,89,101)(H,92,104)(H,93,99)(H,94,105)(H3,82,86,107)/t51-,52+,55?,56?,58-,60?,64-,65+,68-,69-,70-,71-,72+,80?,81?/m0/s1
• InChIKey: MUOSNJOTIBBSAG-HPHQLBASSA-N
• XLogP: 7.27
• TPSA: 411.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1549.03
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The IUPAC name of 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (CID 138496731) is 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

What is the SMILES notation for 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The canonical SMILES for 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CC2(N)C3CCCCCCC(C3)C2(C)C4)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The InChIKey is MUOSNJOTIBBSAG-HPHQLBASSA-N. The full InChI is InChI=1S/C81H129N17O13/c1-16-51(8)71(97(13)78(106)69(49(4)5)94-77(105)70(50(6)7)96(11)12)65(108-14)44-67(100)98-36-22-26-64(98)72(109-15)52(9)73(101)89-58(47-87-95-84)41-53-27-30-57(31-28-53)88-75(103)60(25-21-34-86-79(82)107)92-76(104)68(48(2)3)93-66(99)33-37-110-39-40-111-38-35-85-74(102)54-29-32-59-61(42-54)91-63-46-81(83)56-24-20-18-17-19-23-55(43-56)80(81,10)45-62(63)90-59/h27-32,42,48-52,55-56,58,60,64-65,68-72H,16-26,33-41,43-47,83H2,1-15H3,(H,85,102)(H,88,103)(H,89,101)(H,92,104)(H,93,99)(H,94,105)(H3,82,86,107)/t51-,52+,55?,56?,58-,60?,64-,65+,68-,69-,70-,71-,72+,80?,81?/m0/s1.

What are the key properties of 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide has a molecular weight of 1549.03 g/mol, XLogP of 7.27, 42 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[3-[[(2S)-1-[[1-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-15-methyl-5,12-diazapentacyclo[14.6.1.02,15.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is sourced from PubChem (CID 138496731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).