3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

C50H77N15O11 — CID 166876285

About 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 166876285) has the molecular formula C50H77N15O11 and a molecular weight of 1064.26 g/mol. Its IUPAC name is 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 166876285
• Molecular Formula: C50H77N15O11
• Molecular Weight: 1064.26 g/mol
• Exact Mass: 1063.59
• IUPAC Name: 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
• 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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(N)c(N)c2)cc1)OC)N(C)C(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C50H77N15O11/c1-9-29(4)46(64(6)50(74)45(53)28(2)3)38(75-7)21-44(71)65-18-10-11-37(65)47(76-8)30(5)48(72)62-34(22-60-63-54)19-31-12-15-33(16-13-31)61-43(70)27-58-41(68)25-56-39(66)23-55-40(67)24-57-42(69)26-59-49(73)32-14-17-35(51)36(52)20-32/h12-17,20,28-30,34,37-38,45-47H,9-11,18-19,21-27,51-53H2,1-8H3,(H,55,67)(H,56,66)(H,57,69)(H,58,68)(H,59,73)(H,61,70)(H,62,72)/t29-,30+,34-,37-,38+,45-,46-,47+/m0/s1
• InChIKey: BYOAYPFZJZAFHV-YNNXVAEVSA-N
• XLogP: -0.07
• TPSA: 389.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.26
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 166876285) is 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide 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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(N)c(N)c2)cc1)OC)N(C)C(=O)[C@@H](N)C(C)C.

What is the InChIKey of 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The InChIKey is BYOAYPFZJZAFHV-YNNXVAEVSA-N. The full InChI is InChI=1S/C50H77N15O11/c1-9-29(4)46(64(6)50(74)45(53)28(2)3)38(75-7)21-44(71)65-18-10-11-37(65)47(76-8)30(5)48(72)62-34(22-60-63-54)19-31-12-15-33(16-13-31)61-43(70)27-58-41(68)25-56-39(66)23-55-40(67)24-57-42(69)26-59-49(73)32-14-17-35(51)36(52)20-32/h12-17,20,28-30,34,37-38,45-47H,9-11,18-19,21-27,51-53H2,1-8H3,(H,55,67)(H,56,66)(H,57,69)(H,58,68)(H,59,73)(H,61,70)(H,62,72)/t29-,30+,34-,37-,38+,45-,46-,47+/m0/s1.

What are the key properties of 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?

3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 1064.26 g/mol, XLogP of -0.07, 30 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diamino-N-[2-[[2-[[2-[[2-[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-azidopropyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 166876285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).