(2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine

C69H114N14O14 — CID 160670902

About (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine

(2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine (PubChem CID 160670902) has the molecular formula C69H114N14O14 and a molecular weight of 1363.75 g/mol. Its IUPAC name is (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine.

Molecular Properties

• Compound Name: (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine
• PubChem CID: 160670902
• Molecular Formula: C69H114N14O14
• Molecular Weight: 1363.75 g/mol
• Exact Mass: 1362.86
• IUPAC Name: (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine
• SMILES: CC(=O)CN[C@]1(C)CCCCCCCCCCCCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NCC1=O.CN
• InChI: InChI=1S/C68H109N13O14.CH5N/c1-39(2)32-49-37-73-52(28-29-55(69)84)59(88)58(87)44(7)77-65(94)53(33-48-36-72-51-27-23-22-26-50(48)51)74-38-54(83)67(11,75-35-41(4)82)30-24-20-18-16-14-13-15-17-19-21-25-31-68(12,81-64(49)93)66(95)80-47(10)63(92)79-46(9)62(91)78-45(8)61(90)76-43(6)57(86)56(85)42(5)71-34-40(3)60(70)89;1-2/h22-23,26-27,36,39-40,42-47,49,52-53,71-75H,13-21,24-25,28-35,37-38H2,1-12H3,(H2,69,84)(H2,70,89)(H,76,90)(H,77,94)(H,78,91)(H,79,92)(H,80,95)(H,81,93);2H2,1H3/t40-,42-,43-,44?,45?,46-,47?,49+,52-,53-,67+,68-;/m0./s1
• InChIKey: RMXMDILYKXJLON-RQTCSBTFSA-N
• XLogP: 1.50
• TPSA: 453.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.75
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine?

The IUPAC name of (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine (CID 160670902) is (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine.

What is the SMILES notation for (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine?

The canonical SMILES for (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine is CC(=O)CN[C@]1(C)CCCCCCCCCCCCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NCC1=O.CN.

What is the InChIKey of (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine?

The InChIKey is RMXMDILYKXJLON-RQTCSBTFSA-N. The full InChI is InChI=1S/C68H109N13O14.CH5N/c1-39(2)32-49-37-73-52(28-29-55(69)84)59(88)58(87)44(7)77-65(94)53(33-48-36-72-51-27-23-22-26-50(48)51)74-38-54(83)67(11,75-35-41(4)82)30-24-20-18-16-14-13-15-17-19-21-25-31-68(12,81-64(49)93)66(95)80-47(10)63(92)79-46(9)62(91)78-45(8)61(90)76-43(6)57(86)56(85)42(5)71-34-40(3)60(70)89;1-2/h22-23,26-27,36,39-40,42-47,49,52-53,71-75H,13-21,24-25,28-35,37-38H2,1-12H3,(H2,69,84)(H2,70,89)(H,76,90)(H,77,94)(H,78,91)(H,79,92)(H,80,95)(H,81,93);2H2,1H3/t40-,42-,43-,44?,45?,46-,47?,49+,52-,53-,67+,68-;/m0./s1.

What are the key properties of (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine?

(2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine has a molecular weight of 1363.75 g/mol, XLogP of 1.50, 25 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine is sourced from PubChem (CID 160670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).