(2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide

C56H80N8O12 — CID 122404341

About (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide

(2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide (PubChem CID 122404341) has the molecular formula C56H80N8O12 and a molecular weight of 1057.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide
• PubChem CID: 122404341
• Molecular Formula: C56H80N8O12
• Molecular Weight: 1057.30 g/mol
• Exact Mass: 1056.59
• IUPAC Name: (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide
• SMILES: CCOCCOc1c2cc(NC(=O)[C@H](C)N)cc1Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)C2
• InChI: InChI=1S/C56H80N8O12/c1-9-69-13-17-73-49-37-21-39-27-46(62-54(66)34(6)58)29-41(50(39)74-18-14-70-10-2)23-43-31-48(64-56(68)36(8)60)32-44(52(43)76-20-16-72-12-4)24-42-30-47(63-55(67)35(7)59)28-40(51(42)75-19-15-71-11-3)22-38(49)26-45(25-37)61-53(65)33(5)57/h25-36H,9-24,57-60H2,1-8H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)/t33-,34-,35-,36-/m0/s1
• InChIKey: WSWTYLQWSLBGGS-ZYADHFCISA-N
• XLogP: 5.17
• TPSA: 294.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.30
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide (CID 122404341) is (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide is CCOCCOc1c2cc(NC(=O)[C@H](C)N)cc1Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)Cc1cc(NC(=O)[C@H](C)N)cc(c1OCCOCC)C2.

What is the InChIKey of (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide?

The InChIKey is WSWTYLQWSLBGGS-ZYADHFCISA-N. The full InChI is InChI=1S/C56H80N8O12/c1-9-69-13-17-73-49-37-21-39-27-46(62-54(66)34(6)58)29-41(50(39)74-18-14-70-10-2)23-43-31-48(64-56(68)36(8)60)32-44(52(43)76-20-16-72-12-4)24-42-30-47(63-55(67)35(7)59)28-40(51(42)75-19-15-71-11-3)22-38(49)26-45(25-37)61-53(65)33(5)57/h25-36H,9-24,57-60H2,1-8H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)/t33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide?

(2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide has a molecular weight of 1057.30 g/mol, XLogP of 5.17, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[11,17,23-tris[[(2S)-2-aminopropanoyl]amino]-25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propanamide is sourced from PubChem (CID 122404341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).